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Showing NP-Card for 2,6-Dichlorophenol (NP0002844)

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Record Information
Version2.0
Created at2020-11-23 19:41:51 UTC
Updated at2021-08-19 23:59:28 UTC
NP-MRD IDNP0002844
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,6-Dichlorophenol
Provided ByBMRBBMRB logo
Description2,6-Dichlorophenol, also known as 2,6-DCP, belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. 2,6-Dichlorophenol was first documented in 2000 (PMID: 11108396). Based on a literature review a small amount of articles have been published on 2,6-dichlorophenol (PMID: 34555584) (PMID: 34545863) (PMID: 34453444).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002844 (2,6-Dichlorophenol)


     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.5295   -0.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    1.9640    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5888    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392   -0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218   -1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2617   -2.9459    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6633    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8722    2.9459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    0.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731   -1.9640    0.0000 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
M  END
Download

3D MOL for NP0002844 (2,6-Dichlorophenol)

NP0002844
     RDKit          3D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.2414    0.9391    0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    0.4415    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -0.9189    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565   -2.0566    0.0758 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -1.4467    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -0.5611   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8008   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084    1.3343   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    3.0649   -0.0686 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0591    0.3726    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982   -2.5281    0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -0.9539   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008    1.5122   -0.0652 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
M  END
Download

3D SDF for NP0002844 (2,6-Dichlorophenol)


     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.5295   -0.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    1.9640    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5888    1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392   -0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218   -1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2617   -2.9459    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6633    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8722    2.9459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    0.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731   -1.9640    0.0000 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
M  END
> <DATABASE_ID>
NP0002844

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H

> <INCHI_KEY>
HOLHYSJJBXSLMV-UHFFFAOYSA-N

> <FORMULA>
C6H4Cl2O

> <MOLECULAR_WEIGHT>
163.0

> <EXACT_MASS>
161.9639201

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
14.087459430503706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dichlorophenol

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.8777698469999997

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.475947868577471

> <JCHEM_PKA_STRONGEST_BASIC>
-7.494303934921224

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.6485

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dichlorophenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0002844 (2,6-Dichlorophenol)

NP0002844
     RDKit          3D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.2414    0.9391    0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    0.4415    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -0.9189    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565   -2.0566    0.0758 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -1.4467    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -0.5611   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    0.8008   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084    1.3343   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    3.0649   -0.0686 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0591    0.3726    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982   -2.5281    0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -0.9539   -0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008    1.5122   -0.0652 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
M  END
Download

PDB for NP0002844 (2,6-Dichlorophenol)

HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  C   UNK     0      31.711 -17.847   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.379 -18.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.044 -18.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      31.718 -16.309   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      30.379 -20.158   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0      29.047 -17.847   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0      33.044 -20.158   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0      34.376 -17.847   0.000  0.00  0.00          Cl+0
HETATM    9  C   UNK     0      31.711 -20.930   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1                                                            
CONECT    5    2    9                                                       
CONECT    6    2                                                            
CONECT    7    3    9                                                       
CONECT    8    3                                                            
CONECT    9    5    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for NP0002844 (2,6-Dichlorophenol)

COMPND    NP0002844
HETATM    1  O1  UNL     1       2.241   0.939   0.009  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.943   0.442   0.003  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.712  -0.919   0.031  1.00  0.00           C  
HETATM    4 CL1  UNL     1       2.057  -2.057   0.076  1.00  0.00          CL  
HETATM    5  C3  UNL     1      -0.564  -1.447   0.026  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.611  -0.561  -0.009  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.386   0.801  -0.038  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.108   1.334  -0.032  1.00  0.00           C  
HETATM    9 CL2  UNL     1       0.183   3.065  -0.069  1.00  0.00          CL  
HETATM   10  H1  UNL     1       3.059   0.373   0.033  1.00  0.00           H  
HETATM   11  H2  UNL     1      -0.698  -2.528   0.049  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.627  -0.954  -0.014  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.201   1.512  -0.065  1.00  0.00           H  
CONECT    1    2   10
CONECT    2    3    3    8
CONECT    3    4    5
CONECT    5    6    6   11
CONECT    6    7   12
CONECT    7    8    8   13
CONECT    8    9
END
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SMILES for NP0002844 (2,6-Dichlorophenol)

OC1=C(Cl)C=CC=C1Cl
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INCHI for NP0002844 (2,6-Dichlorophenol)

InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
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View in JSmol
Synonyms
ValueSource
2,6-DCPChEBI
Chemical FormulaC6H4Cl2O
Average Mass163.0000 Da
Monoisotopic Mass161.96392 Da
IUPAC Name2,6-dichlorophenol
Traditional Name2,6-dichlorophenol
CAS Registry NumberNot Available
SMILES
OC1=C(Cl)C=CC=C1Cl
InChI Identifier
InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
InChI KeyHOLHYSJJBXSLMV-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, benzene, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, benzene, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, benzene, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Species Where Detected
Species NameSourceReference
Alicyclobacillus sp.KNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentDichlorobenzenes
Alternative Parents
Substituents
  • 2-chlorophenol
  • 2-halophenol
  • 1,3-dichlorobenzene
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Aryl halide
  • Aryl chloride
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point307.81 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.15 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.750 (est)The Good Scents Company Information System
Predicted Properties
PropertyValueSource
logP3.15ALOGPS
logP2.88ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)6.48ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37.65 m³·mol⁻¹ChemAxon
Polarizability14.09 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00053966
Chemspider ID6633
KEGG Compound IDC07096
BioCyc IDCPD-10865
BiGG IDNot Available
Wikipedia Link2,6-Dichlorophenol
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID28457
Good Scents IDrw1551701
References
General References
  1. Yoder JA, Stevens BW: Attraction of immature stages of the American dog tick (Dermacentor variabilis) to 2,6-dichlorophenol. Exp Appl Acarol. 2000 Feb;24(2):159-64. doi: 10.1023/a:1006419203251. [PubMed:11108396 ]
  2. Li M, Wei D, Zhang Z, Fan D, Du B, Zeng H, Li D, Zhang J: Enhancing 2,6-dichlorophenol degradation and nitrate removal in the nano-zero-valent iron (nZVI) solid-phase denitrification system. Chemosphere. 2021 Sep 13;287(Pt 3):132249. doi: 10.1016/j.chemosphere.2021.132249. [PubMed:34555584 ]
  3. Lu W, Fu S, Sun X, Liu J, Zhu D, Li J, Chen L: Magnetic solid-phase extraction using polydopamine-coated magnetic multiwalled carbon nanotube composites coupled with high performance liquid chromatography for the determination of chlorophenols. Analyst. 2021 Oct 11;146(20):6252-6261. doi: 10.1039/d1an01113h. [PubMed:34545863 ]
  4. Panonnummal R, Gopinath D, Thankappan Presanna A, Viswanad V, Mangalathillam S: Non alcoholic palm nectar from Cocos nucifera as a promising nutraceutical preparation. J Food Biochem. 2021 Aug 28:e13900. doi: 10.1111/jfbc.13900. [PubMed:34453444 ]