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Identification
NameBenzene Hexacarboxylic Acid
Accession NumberDB01681  (EXPT00695)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number517-60-2
WeightAverage: 342.1688
Monoisotopic: 341.985925656
Chemical FormulaC12H6O12
InChI KeyInChIKey=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)
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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBenzoic Acid and Derivatives
Direct parentp-Phthalic Acid and Derivatives
Alternative parentso-Phthalic Acid and Derivatives; m-Phthalic Acid and Derivatives; Benzoic Acids; Benzoyl Derivatives; Polyols; Carboxylic Acids; Enolates; Polyamines
Substituentsbenzoic acid; benzoyl; polyol; carboxylic acid; enolate; carboxylic acid derivative; polyamine
Classification descriptionThis compound belongs to the p-phthalic acid and derivatives. These are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.8821
Blood Brain Barrier + 0.8955
Caco-2 permeable + 0.6567
P-glycoprotein substrate Non-substrate 0.7547
P-glycoprotein inhibitor I Non-inhibitor 0.9812
P-glycoprotein inhibitor II Non-inhibitor 0.9917
Renal organic cation transporter Non-inhibitor 0.9377
CYP450 2C9 substrate Non-substrate 0.8185
CYP450 2D6 substrate Non-substrate 0.9434
CYP450 3A4 substrate Non-substrate 0.8243
CYP450 1A2 substrate Non-inhibitor 0.9621
CYP450 2C9 substrate Non-inhibitor 0.9808
CYP450 2D6 substrate Non-inhibitor 0.9344
CYP450 2C19 substrate Non-inhibitor 0.9753
CYP450 3A4 substrate Non-inhibitor 0.9863
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9839
Ames test Non AMES toxic 0.9851
Carcinogenicity Non-carcinogens 0.7473
Biodegradation Ready biodegradable 0.7403
Rat acute toxicity 1.4800 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9821
hERG inhibition (predictor II) Non-inhibitor 0.9827
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point287 dec °CPhysProp
logP1.50AVDEEF,A (1993)
pKa0.8 (at 25 °C)KORTUM,G ET AL (1961)
Predicted Properties
PropertyValueSource
water solubility2.04e-01 g/lALOGPS
logP1.01ALOGPS
logP-0.081ChemAxon
logS-3.2ALOGPS
pKa (strongest acidic)0.77ChemAxon
physiological charge-5ChemAxon
hydrogen acceptor count12ChemAxon
hydrogen donor count6ChemAxon
polar surface area223.8ChemAxon
rotatable bond count6ChemAxon
refractivity69.6ChemAxon
polarizability26.78ChemAxon
number of rings1ChemAxon
bioavailability0ChemAxon
rule of fiveNoChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound2334
PubChem Substance46504917
ChemSpider2244
HETBHC
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Phosphoglycerate mutase 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Phosphoglycerate mutase 2 P15259 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. 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
  3. 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 September 16, 2013 17:15