DrugBank: Benzene Hexacarboxylic Acid (DB01681)

targets (1)

Identification

Name

Benzene Hexacarboxylic Acid

Accession Number

DB01681 (EXPT00695)

Type

small molecule

Groups

experimental

Description

Not Available

Structure

Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure

Synonyms

Not Available

Salts

Not Available

Brand names

Not Available

Brand mixtures

Not Available

Categories

Not Available

CAS number

517-60-2

Weight

Average: 342.1688
Monoisotopic: 341.985925656

Chemical Formula

C₁₂H₆O₁₂

InChI Key

InChIKey=YDSWCNNOKPMOTP-UHFFFAOYSA-N

InChI

InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)

Plain Text

IUPAC Name

benzene-1,2,3,4,5,6-hexacarboxylic acid

SMILES

OC(=O)C1=C(C(O)=O)C(C(O)=O)=C(C(O)=O)C(C(O)=O)=C1C(O)=O

Plain Text

Mass Spec

Not Available

Taxonomy

Kingdom

Not Available

Classes

Not Available

Substructures

Not Available

Pharmacology

Indication

Not Available

Pharmacodynamics

Not Available

Mechanism of action

Not Available

Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism

Not Available

Route of elimination

Not Available

Half life

Not Available

Clearance

Not Available

Toxicity

Not Available

Affected organisms

Not Available

Pathways

Not Available

Pharmacoeconomics

Manufacturers

Not Available

Packagers

Not Available

Dosage forms

Not Available

Prices

Not Available

Patents

Not Available

Properties

State

solid

Experimental Properties

Property	Value	Source
melting point	287 dec °C	PhysProp
logP	1.50	AVDEEF,A (1993)
pKa	0.8 (at 25 °C)	KORTUM,G ET AL (1961)

Predicted Properties

Property	Value	Source
water solubility	2.04e-01 g/l	ALOGPS
logP	1.01	ALOGPS
logP	-0.081	ChemAxon
logS	-3.2	ALOGPS
pKa (strongest acidic)	0.77	ChemAxon
physiological charge	-5	ChemAxon
hydrogen acceptor count	12	ChemAxon
hydrogen donor count	6	ChemAxon
polar surface area	223.8	ChemAxon
rotatable bond count	6	ChemAxon
refractivity	69.6	ChemAxon
polarizability	26.78	ChemAxon

References

Synthesis Reference

Not Available

General Reference

Not Available

External Links

Resource	Link
PubChem Compound	2334
PubChem Substance	46504917
ChemSpider	2244
HET	BHC

ATC Codes

Not Available

AHFS Codes

Not Available

PDB Entries

1BQ4

FDA label

Not Available

MSDS

Not Available

Interactions

Drug Interactions

Not Available

Food Interactions

Not Available

Targets
1. Phosphoglycerate mutase 2 Pharmacological action: unknown Organism class: human UniProt ID: P15259 Gene: PGAM2 SNPs: SNPJam Report References: Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

Targets

1. Phosphoglycerate mutase 2

Pharmacological action: unknown
Organism class: human
UniProt ID: P15259 Link_out

Gene: PGAM2
SNPs: SNPJam Report Link_out

References:

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

Comments

Drug created on June 13, 2005 07:24 / Updated on February 08, 2013 16:20