Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4067351

Structure

InChI Key MMJVFOMJAGADPT-UHFFFAOYSA-N
Smiles Oc1cc(ccc1)c1c(O)cccc1O
InChI
InChI=1S/C12H10O3/c13-9-4-1-3-8(7-9)12-10(14)5-2-6-11(12)15/h1-7,13-15H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H10O3
Molecular Weight 202.06
AlogP 2.47
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 60.69
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 27949-30-0
NORMAN SUSDAT
PubChem 119762
ChemSpider 106933.0