NP-MRD: Showing NP-Card for Dowicide A (NP0338478)

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Record Information

Version

2.0

Created at

2024-09-11 15:40:04 UTC

Updated at

2024-09-11 15:40:04 UTC

NP-MRD ID

NP0338478

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dowicide A

Description

Dowicide A belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Dowicide A is an extremely weak basic (essentially neutral) compound (based on its pKa). Dowicide A is a potentially toxic compound.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241221092D          

 14 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.9793    0.9519    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9793    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
NP0338478

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[O-]C1=CC=CC=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O.Na/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;/h1-9,13H;/q;+1/p-1

> <INCHI_KEY>
KSQXVLVXUFHGJQ-UHFFFAOYSA-M

> <FORMULA>
C12H9NaO

> <MOLECULAR_WEIGHT>
192.189

> <EXACT_MASS>
192.055109585

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.423316076477946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-phenylbenzen-1-olate

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.3169058563333325

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.694701154115933

> <JCHEM_PKA_STRONGEST_BASIC>
-5.581792442774259

> <JCHEM_POLAR_SURFACE_AREA>
23.06

> <JCHEM_REFRACTIVITY>
63.72540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium o-phenylphenate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Na   UNK     0       0.000   0.000   0.000  0.00  0.00          Na+1
HETATM    2  O   UNK     0       9.295   1.777   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       9.295   0.237   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.628  -0.533   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.628  -2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.295  -2.843   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.961  -2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.961  -0.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.627   0.237   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.294  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.960   0.237   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.960   1.777   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.294   2.547   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.627   1.777   0.000  0.00  0.00           C+0
CONECT    2    3                                                            
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol

Synonyms

Value	Source
(1,1'-Biphenyl)-2-ol, sodium salt	HMDB
(1,1'-Biphenyl)-2-ol, sodium salt (1:1)	HMDB
(1,1'-Biphenyl)-2-ol, sodium salt, tetrahydrate	HMDB
(2-Biphenylyloxy)-sodium	HMDB
(2-Biphenylyloxy)sodium	HMDB
2-Bi phenylol, sodium salt	HMDB
2-Biphenylol sodium salt	HMDB
2-Biphenylol, sodium salt	HMDB
2-Biphenylol, sodium salt, tetrahydrate	HMDB
2-Hydroxybiphenyl sodium salt	HMDB
2-Hydroxybiphenyl sodium salt tetrahydrate	HMDB
2-Hydroxydiphenyl sodium	HMDB
2-Hydroxydiphenyl sodium salt	HMDB
2-Hydroxydiphenyl, sodium salt	HMDB
2-Phenylphenol sodium	HMDB
2-Phenylphenol sodium salt tetrahydrate	HMDB
Bactrol	HMDB
Biphenylol, sodium salt	HMDB
C12H9O.Na	HMDB
D.c.S	HMDB
D.c.S.	HMDB
Dorvicide a	HMDB
Dowicide a & a flakes	HMDB
Dowicide a flakes	HMDB
Dowizid	HMDB
Dowizid a	HMDB
e232	HMDB
Hydroxydip henyl, sodium salt	HMDB
Hydroxydiphenyl, sodium salt	HMDB
Mil-du-rid	HMDB
Mystox wfa	HMDB
Natriphene	HMDB
O-Phenyl phenol sodium salt	HMDB
O-Phenylphenate sodium	HMDB
O-Phenylphenate, sodium	HMDB
O-Phenylphenol sodium	HMDB
O-Phenylphenol sodium salt	HMDB
O-Phenylphenol, na salt	HMDB
O-Phenylphenol, sodium	HMDB
O-Phenylphenol, sodium deriv	HMDB
O-Phenylphenol, sodium salt	HMDB
OPP-Na	HMDB
OPP-Sodium	HMDB
Orphenol	HMDB
Phenol, O-phenyl-, sodium deriv	HMDB
Phenol, O-phenyl-, sodium deriv.	HMDB
Phenylphenol, sodium salt	HMDB
Preventol ON & ON extra	HMDB
Preventol ON extra	HMDB
Preventol-ON	HMDB
Preventolon	HMDB
Sodium (1,1'-biphenyl)-2-olate	HMDB
Sodium 2-biphenylate	HMDB
Sodium 2-biphenylate tetrahydrate	HMDB
Sodium 2-biphenylolate	HMDB
Sodium 2-hydroxydiphenyl	HMDB
Sodium 2-phenylphenate	HMDB
Sodium 2-phenylphenoxide	HMDB
Sodium biphenyl-2-olate	HMDB
Sodium O-phenylphenate	HMDB
Sodium O-phenylphenate tetrahydrate	HMDB
Sodium O-phenylphenol	HMDB
Sodium O-phenylphenolate	HMDB
Sodium O-phenylphenoxide	HMDB
Sodium O-phenylphenyolate	HMDB
Sodium orthophenylphenoxide	HMDB
Sodium-O-phenylphenate	HMDB
Sodium-O-phenylphenol	HMDB
SOPP	HMDB
Stopmold b	HMDB
[1,1'-Biphenyl]-2-ol, sodium salt	HMDB
Sodium ortho-phenylphenic acid	Generator

Chemical Formula

C₁₂H₉NaO

Average Mass

192.1890 Da

Monoisotopic Mass

192.05511 Da

IUPAC Name

sodium 2-phenylbenzen-1-olate

Traditional Name

sodium o-phenylphenate

CAS Registry Number

Not Available

SMILES

[Na+].[O-]C1=CC=CC=C1C1=CC=CC=C1

InChI Identifier

InChI=1S/C12H10O.Na/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;/h1-9,13H;/q;+1/p-1

InChI Key

KSQXVLVXUFHGJQ-UHFFFAOYSA-M

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Phenoxide
Organic alkali metal salt
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic sodium salt
Organic salt
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organic molecular entity (CHEBI:82371 )

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	3.8	ALOGPS
logP	3.32	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.69	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	63.73 m³·mol⁻¹	ChemAxon
Polarizability	18.42 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0040464

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020217

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C19298

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8587

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Dowicide A (NP0338478)

MOL for NP0338478 (Dowicide A)

3D MOL for NP0338478 (Dowicide A)

3D SDF for NP0338478 (Dowicide A)

3D-SDF for NP0338478 (Dowicide A)

PDB for NP0338478 (Dowicide A)

3D PDB for NP0338478 (Dowicide A)

SMILES for NP0338478 (Dowicide A)

INCHI for NP0338478 (Dowicide A)

Structure for NP0338478 (Dowicide A)

3D Structure for NP0338478 (Dowicide A)