Keyword(s): Human Metabolites
Molecule Category Free-form
UNII I70C45KRO9
EPA CompTox DTXSID90197594

Structure

InChI Key BTQAJGSMXCDDAJ-UHFFFAOYSA-N
Smiles Oc1cc(O)c(C=O)c(O)c1
InChI
InChI=1S/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6O4
Molecular Weight 154.03
AlogP 0.62
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 77.76
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 487-70-7
NORMAN SUSDAT
FDA SRS I70C45KRO9
PubChem 68099
ChemSpider 61408.0