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Identification
Name1,3,5-BENZENETRICARBOXYLIC ACID
Accession NumberDB08632
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 210.1403
Monoisotopic: 210.016437924
Chemical FormulaC9H6O6
InChI KeyQMKYBPDZANOJGF-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
IUPAC Name
benzene-1,3,5-tricarboxylic acid
SMILES
OC(=O)C1=CC(=CC(=C1)C(O)=O)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBenzoic Acid and Derivatives
Direct parentm-Phthalic Acid and Derivatives
Alternative parentsTricarboxylic Acids and Derivatives; Benzoic Acids; Benzoyl Derivatives; Polyols; Carboxylic Acids; Polyamines; Enolates
Substituentsbenzoic acid; tricarboxylic acid derivative; benzoyl; polyol; enolate; carboxylic acid; carboxylic acid derivative; polyamine
Classification descriptionThis compound belongs to the m-phthalic acid and derivatives. These are aromatic compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 2.
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 + 0.8911
Blood Brain Barrier + 0.8775
Caco-2 permeable + 0.6539
P-glycoprotein substrate Non-substrate 0.7599
P-glycoprotein inhibitor I Non-inhibitor 0.9905
P-glycoprotein inhibitor II Non-inhibitor 0.9898
Renal organic cation transporter Non-inhibitor 0.9363
CYP450 2C9 substrate Non-substrate 0.8297
CYP450 2D6 substrate Non-substrate 0.9551
CYP450 3A4 substrate Non-substrate 0.8286
CYP450 1A2 substrate Non-inhibitor 0.9698
CYP450 2C9 substrate Non-inhibitor 0.9846
CYP450 2D6 substrate Non-inhibitor 0.9601
CYP450 2C19 substrate Non-inhibitor 0.9888
CYP450 3A4 substrate Non-inhibitor 0.9792
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9914
Ames test Non AMES toxic 0.9868
Carcinogenicity Non-carcinogens 0.6949
Biodegradation Ready biodegradable 0.8097
Rat acute toxicity 1.3829 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9816
hERG inhibition (predictor II) Non-inhibitor 0.9867
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility8.37e-01 g/lALOGPS
logP0.87ALOGPS
logP0.95ChemAxon
logS-2.4ALOGPS
pKa (strongest acidic)3.14ChemAxon
physiological charge-3ChemAxon
hydrogen acceptor count6ChemAxon
hydrogen donor count3ChemAxon
polar surface area111.9ChemAxon
rotatable bond count3ChemAxon
refractivity47.83ChemAxon
polarizability18.34ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound11138
PubChem Substance99445103
ChemSpider10665
ChEBI46032
ChEMBL
HETTMM
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Hemoglobin subunit alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Hemoglobin subunit alpha P69905 Details

References:

  1. 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

2. Hemoglobin subunit beta

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Hemoglobin subunit beta P68871 Details

References:

  1. 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

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Drug created on September 15, 2010 15:33 / Updated on September 16, 2013 18:10