Benzene Hexacarboxylic Acid

Identification

Name
Benzene Hexacarboxylic Acid
Accession Number
DB01681  (EXPT00695)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-229358
Product Ingredients
Not Available
Approved Prescription Products
Not Available
Approved Generic Prescription Products
Not Available
Approved Over the Counter Products
Not Available
Unapproved/Other Products
Not Available
International/Other Brands
Not Available
Brand mixtures
Not Available
Categories
UNII
P80QSP14DM
CAS number
517-60-2
Weight
Average: 342.1688
Monoisotopic: 341.985925656
Chemical Formula
C12H6O12
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPhosphoglycerate mutase 2Not AvailableHuman
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
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

Synthesis Reference
Not Available
General References
Not Available
External Links
PubChem Compound
2334
PubChem Substance
46504917
ChemSpider
2244
ChEBI
41089
ChEMBL
CHEMBL1231329
HET
BHC
ATC Codes
Not Available
AHFS Codes
Not Available
PDB Entries
FDA label
Not Available
MSDS
Not Available

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)287 dec °CPhysProp
logP1.50AVDEEF,A (1993)
pKa0.8 (at 25 °C)KORTUM,G ET AL (1961)
Predicted Properties
PropertyValueSource
Water Solubility0.204 mg/mLALOGPS
logP1.01ALOGPS
logP-0.081ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)0.77ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area223.8 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity69.6 m3·mol-1ChemAxon
Polarizability26.78 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8821
Blood Brain Barrier+0.8955
Caco-2 permeable+0.6567
P-glycoprotein substrateNon-substrate0.7547
P-glycoprotein inhibitor INon-inhibitor0.9812
P-glycoprotein inhibitor IINon-inhibitor0.9917
Renal organic cation transporterNon-inhibitor0.9377
CYP450 2C9 substrateNon-substrate0.8185
CYP450 2D6 substrateNon-substrate0.9434
CYP450 3A4 substrateNon-substrate0.8243
CYP450 1A2 substrateNon-inhibitor0.9621
CYP450 2C9 inhibitorNon-inhibitor0.9808
CYP450 2D6 inhibitorNon-inhibitor0.9344
CYP450 2C19 inhibitorNon-inhibitor0.9753
CYP450 3A4 inhibitorNon-inhibitor0.9863
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9839
Ames testNon AMES toxic0.9851
CarcinogenicityNon-carcinogens0.7473
BiodegradationReady biodegradable0.7403
Rat acute toxicity1.4800 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9821
hERG inhibition (predictor II)Non-inhibitor0.9827
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted LC-MS/MS Spectrum - 10V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 20V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 40V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 10V, NegativePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 20V, NegativePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 40V, NegativePredicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of chemical entities known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.
Kingdom
Chemical entities
Super Class
Organic compounds
Class
Organic acids and derivatives
Sub Class
Carboxylic acids and derivatives
Direct Parent
Hexacarboxylic acids and derivatives
Alternative Parents
O-phthalic acid and derivatives / Benzoic acids / Benzoyl derivatives / Carboxylic acids / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Hexacarboxylic acid or derivatives / Ortho_phthalic_acid / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Benzenoid / Monocyclic benzene moiety / Carboxylic acid / Organic oxygen compound / Organic oxide
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
hexacarboxylic acid (CHEBI:41089 )

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Phosphoglycerate mutase activity
Specific Function
Interconversion of 3- and 2-phosphoglycerate with 2,3-bisphosphoglycerate as the primer of the reaction. Can also catalyze the reaction of EC 5.4.2.4 (synthase) and EC 3.1.3.13 (phosphatase), but w...
Gene Name
PGAM2
Uniprot ID
P15259
Uniprot Name
Phosphoglycerate mutase 2
Molecular Weight
28765.96 Da
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:17139284 ]
  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:17016423 ]
  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:10592235 ]
Drug created on June 13, 2005 07:24 / Updated on September 01, 2017 10:42