NP-MRD: Showing NP-Card for Ambigol C (NP0005793)

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Record Information

Version

2.0

Created at

2020-12-09 02:56:47 UTC

Updated at

2021-07-15 16:53:00 UTC

NP-MRD ID

NP0005793

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ambigol C

Provided By

NPAtlas

Description

Ambigol C is found in Fischerella ambigua. Ambigol C was first documented in 2005 (PMID: 15787461). Based on a literature review very few articles have been published on Ambigol C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118223D          

 35 37  0  0  0  0            999 V2000
   -0.0131   -2.2666    2.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -1.4148    1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -0.5454    1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -0.5618    2.6400 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081    0.3009    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256    1.1672    0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393    0.9055   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277   -0.3601   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783   -0.6125   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0399    0.4419   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7388    0.1485   -1.0488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5521    1.7266   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076    1.9648   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    3.6067   -0.1520 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0662    0.2842   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -0.5755   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -0.5596   -1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -0.2706   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888   -1.1908   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7576   -0.8273   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0410    0.4004   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6771    0.8084    0.4649 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    1.3056    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434    0.9398   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.1474    0.0167 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -1.4233    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144   -2.5333    1.1088 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -2.2471    3.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476   -1.1895   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5195   -1.6442   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2630    2.5368   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    0.9609   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -2.1438   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5636   -1.5549   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055    2.2753    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 16 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26  2  1  0  0  0  0
 13  7  1  0  0  0  0
 24 18  1  0  0  0  0
  1 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
 12 31  1  0  0  0  0
 15 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END

     RDKit          3D

 35 37  0  0  0  0  0  0  0  0999 V2000
   -0.0131   -2.2666    2.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -1.4148    1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -0.5454    1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -0.5618    2.6400 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081    0.3009    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256    1.1672    0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393    0.9055   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277   -0.3601   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783   -0.6125   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0399    0.4419   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7388    0.1485   -1.0488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5521    1.7266   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076    1.9648   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    3.6067   -0.1520 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0662    0.2842   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -0.5755   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -0.5596   -1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -0.2706   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888   -1.1908   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7576   -0.8273   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0410    0.4004   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6771    0.8084    0.4649 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    1.3056    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434    0.9398   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.1474    0.0167 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -1.4233    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144   -2.5333    1.1088 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -2.2471    3.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476   -1.1895   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5195   -1.6442   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2630    2.5368   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    0.9609   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -2.1438   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5636   -1.5549   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055    2.2753    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
  5 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 16 26  2  0
 26 27  1  0
 26  2  1  0
 13  7  1  0
 24 18  1  0
  1 28  1  0
  8 29  1  0
  9 30  1  0
 12 31  1  0
 15 32  1  0
 19 33  1  0
 20 34  1  0
 23 35  1  0
M  END


  Mrv1652306242118223D          

 35 37  0  0  0  0            999 V2000
   -0.0131   -2.2666    2.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -1.4148    1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -0.5454    1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -0.5618    2.6400 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081    0.3009    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256    1.1672    0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393    0.9055   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277   -0.3601   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783   -0.6125   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0399    0.4419   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7388    0.1485   -1.0488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5521    1.7266   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076    1.9648   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    3.6067   -0.1520 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0662    0.2842   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -0.5755   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -0.5596   -1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -0.2706   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888   -1.1908   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7576   -0.8273   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0410    0.4004   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6771    0.8084    0.4649 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    1.3056    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434    0.9398   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.1474    0.0167 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -1.4233    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144   -2.5333    1.1088 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -2.2471    3.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476   -1.1895   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5195   -1.6442   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2630    2.5368   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    0.9609   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -2.1438   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5636   -1.5549   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055    2.2753    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 16 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26  2  1  0  0  0  0
 13  7  1  0  0  0  0
 24 18  1  0  0  0  0
  1 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
 12 31  1  0  0  0  0
 15 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005793

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(Cl)C(OC2=C([H])C([H])=C(Cl)C([H])=C2Cl)=C([H])C(OC2=C([H])C([H])=C(Cl)C([H])=C2Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C18H8Cl6O3/c19-8-1-3-12(10(21)5-8)26-14-7-15(17(24)18(25)16(14)23)27-13-4-2-9(20)6-11(13)22/h1-7,25H

> <INCHI_KEY>
WVDKKFQPVUPWQK-UHFFFAOYSA-N

> <FORMULA>
C18H8Cl6O3

> <MOLECULAR_WEIGHT>
484.96

> <EXACT_MASS>
481.8604603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
43.45889304162487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dichloro-3,5-bis(2,4-dichlorophenoxy)phenol

> <ALOGPS_LOGP>
7.77

> <JCHEM_LOGP>
8.294522918333334

> <ALOGPS_LOGS>
-6.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.833217060927262

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4674630455261517

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
109.34929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.01e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dichloro-3,5-bis(2,4-dichlorophenoxy)phenol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 35 37  0  0  0  0  0  0  0  0999 V2000
   -0.0131   -2.2666    2.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -1.4148    1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -0.5454    1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -0.5618    2.6400 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081    0.3009    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256    1.1672    0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393    0.9055   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277   -0.3601   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783   -0.6125   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0399    0.4419   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7388    0.1485   -1.0488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5521    1.7266   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076    1.9648   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    3.6067   -0.1520 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0662    0.2842   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -0.5755   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -0.5596   -1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -0.2706   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888   -1.1908   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7576   -0.8273   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0410    0.4004   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6771    0.8084    0.4649 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    1.3056    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434    0.9398   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.1474    0.0167 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -1.4233    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144   -2.5333    1.1088 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -2.2471    3.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476   -1.1895   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5195   -1.6442   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2630    2.5368   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    0.9609   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -2.1438   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5636   -1.5549   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055    2.2753    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
  5 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 16 26  2  0
 26 27  1  0
 26  2  1  0
 13  7  1  0
 24 18  1  0
  1 28  1  0
  8 29  1  0
  9 30  1  0
 12 31  1  0
 15 32  1  0
 19 33  1  0
 20 34  1  0
 23 35  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0      -0.013  -2.267   2.790  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.027  -1.415   1.688  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.026  -0.545   1.471  0.00  0.00           C+0
HETATM    4 Cl   UNK     0      -2.358  -0.562   2.640  0.00  0.00          Cl+0
HETATM    5  C   UNK     0      -1.008   0.301   0.392  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.026   1.167   0.151  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.339   0.906  -0.127  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.828  -0.360  -0.246  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.178  -0.613  -0.529  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.040   0.442  -0.693  0.00  0.00           C+0
HETATM   11 Cl   UNK     0      -7.739   0.149  -1.049  0.00  0.00          Cl+0
HETATM   12  C   UNK     0      -5.552   1.727  -0.575  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.208   1.965  -0.293  0.00  0.00           C+0
HETATM   14 Cl   UNK     0      -3.633   3.607  -0.152  0.00  0.00          Cl+0
HETATM   15  C   UNK     0       0.066   0.284  -0.479  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.133  -0.576  -0.284  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.177  -0.560  -1.171  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.475  -0.271  -0.800  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.489  -1.191  -0.987  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.758  -0.827  -0.590  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.041   0.400  -0.022  0.00  0.00           C+0
HETATM   22 Cl   UNK     0       7.677   0.808   0.465  0.00  0.00          Cl+0
HETATM   23  C   UNK     0       5.012   1.306   0.157  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.743   0.940  -0.242  0.00  0.00           C+0
HETATM   25 Cl   UNK     0       2.475   2.147   0.017  0.00  0.00          Cl+0
HETATM   26  C   UNK     0       1.100  -1.423   0.807  0.00  0.00           C+0
HETATM   27 Cl   UNK     0       2.414  -2.533   1.109  0.00  0.00          Cl+0
HETATM   28  H   UNK     0      -0.802  -2.247   3.420  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.148  -1.190  -0.126  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.519  -1.644  -0.613  0.00  0.00           H+0
HETATM   31  H   UNK     0      -6.263   2.537  -0.711  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.069   0.961  -1.331  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.254  -2.144  -1.431  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.564  -1.555  -0.738  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.205   2.275   0.599  0.00  0.00           H+0
CONECT    1    2   28                                                       
CONECT    2    1    3   26                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   29                                                  
CONECT    9    8   10   30                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   31                                                  
CONECT   13   12   14    7                                                  
CONECT   14   13                                                            
CONECT   15    5   16   32                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20   33                                                  
CONECT   20   19   21   34                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   35                                                  
CONECT   24   23   25   18                                                  
CONECT   25   24                                                            
CONECT   26   16   27    2                                                  
CONECT   27   26                                                            
CONECT   28    1                                                            
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31   12                                                            
CONECT   32   15                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
CONECT   35   23                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

RDKit          3D

35 37  0  0  0  0  0  0  0  0999 V2000
   -0.0131   -2.2666    2.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -1.4148    1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -0.5454    1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -0.5618    2.6400 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081    0.3009    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256    1.1672    0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393    0.9055   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277   -0.3601   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783   -0.6125   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0399    0.4419   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7388    0.1485   -1.0488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5521    1.7266   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076    1.9648   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    3.6067   -0.1520 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0662    0.2842   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325   -0.5755   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -0.5596   -1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -0.2706   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888   -1.1908   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7576   -0.8273   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0410    0.4004   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6771    0.8084    0.4649 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    1.3056    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434    0.9398   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.1474    0.0167 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -1.4233    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144   -2.5333    1.1088 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -2.2471    3.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476   -1.1895   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5195   -1.6442   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2630    2.5368   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    0.9609   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -2.1438   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5636   -1.5549   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055    2.2753    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
  5 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 16 26  2  0
 26 27  1  0
 26  2  1  0
 13  7  1  0
 24 18  1  0
  1 28  1  0
  8 29  1  0
  9 30  1  0
 12 31  1  0
 15 32  1  0
 19 33  1  0
 20 34  1  0
 23 35  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₈H₈Cl₆O₃

Average Mass

484.9600 Da

Monoisotopic Mass

481.86046 Da

IUPAC Name

2,6-dichloro-3,5-bis(2,4-dichlorophenoxy)phenol

Traditional Name

2,6-dichloro-3,5-bis(2,4-dichlorophenoxy)phenol

CAS Registry Number

Not Available

SMILES

OC1=C(Cl)C(OC2=C(Cl)C=C(Cl)C=C2)=CC(OC2=C(Cl)C=C(Cl)C=C2)=C1Cl

InChI Identifier

InChI=1S/C18H8Cl6O3/c19-8-1-3-12(10(21)5-8)26-14-7-15(17(24)18(25)16(14)23)27-13-4-2-9(20)6-11(13)22/h1-7,25H

InChI Key

WVDKKFQPVUPWQK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fischerella ambigua	NPAtlas	15787461

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Phenoxy compound
Phenol ether
1,3-dichlorobenzene
2-chlorophenol
2-halophenol
1-hydroxy-4-unsubstituted benzenoid
Phenol
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Ether
Organic oxygen compound
Organohalogen compound
Organochloride
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.77	ALOGPS
logP	8.29	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	5.83	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.35 m³·mol⁻¹	ChemAxon
Polarizability	43.46 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA017662

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00033636

Chemspider ID

4440574

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5276614

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wright AD, Papendorf O, Konig GM: Ambigol C and 2,4-dichlorobenzoic acid, natural products produced by the terrestrial cyanobacterium Fischerella ambigua. J Nat Prod. 2005 Mar;68(3):459-61. doi: 10.1021/np049640w. [PubMed:15787461 ]

Showing NP-Card for Ambigol C (NP0005793)

MOL for NP0005793 (Ambigol C)

3D MOL for NP0005793 (Ambigol C)

3D SDF for NP0005793 (Ambigol C)

3D-SDF for NP0005793 (Ambigol C)

PDB for NP0005793 (Ambigol C)

3D PDB for NP0005793 (Ambigol C)

SMILES for NP0005793 (Ambigol C)

INCHI for NP0005793 (Ambigol C)

Structure for NP0005793 (Ambigol C)

3D Structure for NP0005793 (Ambigol C)