Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04562"
| Predicate | Value (sorted: none) |
|---|---|
| owl:sameAs | |
| drugbank:description |
"
experimental
This compound belongs to the tricarboxylic acids and derivatives. These are organic compounds containing three carboxylic acid groups (or salt/ester derivatives thereof).
Tricarboxylic Acids and Derivatives
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Tricarboxylic Acids and Derivatives
Dicarboxylic Acids and Derivatives
Polyols
Enolates
Polyamines
Carboxylic Acids
succinic_acid
polyol
polyamine
enolate
carboxylic acid
logP
-0.56
ALOGPS
logS
-0.67
ALOGPS
Water Solubility
3.78e+01 g/l
ALOGPS
logP
-0.73
ChemAxon
IUPAC Name
propane-1,2,3-tricarboxylic acid
ChemAxon
Traditional IUPAC Name
tricarballylic acid
ChemAxon
Molecular Weight
176.1241
ChemAxon
Monoisotopic Weight
176.032087988
ChemAxon
SMILES
OC(=O)CC(CC(O)=O)C(O)=O
ChemAxon
Molecular Formula
C6H8O6
ChemAxon
InChI
InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
ChemAxon
InChIKey
InChIKey=KQTIIICEAUMSDG-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
111.9
ChemAxon
Refractivity
34.38
ChemAxon
Polarizability
14.79
ChemAxon
Rotatable Bond Count
5
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
3.59
ChemAxon
Physiological Charge
-3
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
14925
PubChem Substance
46507955
PDB
TRC
BE0004504
Aconitate hydratase, mitochondrial
Human
# Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284
# 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":http://www.ncbi.nlm.nih.gov/pubmed/17016423
# 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":http://www.ncbi.nlm.nih.gov/pubmed/10592235
unknown
Aconitate hydratase, mitochondrial
ACO2
Human
UniProtKB
Q99798
UniProt Accession
ACON_HUMAN
"
|
| rdfs:label |
"Tricarballylic Acid"
|
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object