Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8X373W842S
EPA CompTox DTXSID6064161

Structure

InChI Key AOPMHYFEQDBXPZ-UHFFFAOYSA-N
Smiles Cc1c(O)ccc(C=O)c1O
InChI
InChI=1S/C8H8O3/c1-5-7(10)3-2-6(4-9)8(5)11/h2-4,10-11H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8O3
Molecular Weight 152.05
AlogP 1.22
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 57.53
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 6248-20-0
NORMAN SUSDAT
FDA SRS 8X373W842S
PubChem 80395
ChemSpider 72611.0