Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80865851

Structure

InChI Key HAFFKTJSQPQAPC-UHFFFAOYSA-N
Smiles O=C(OC)C1OC1C=2C=CC=CC2
InChI
InChI=1/C10H10O3/c1-12-10(11)9-8(13-9)7-5-3-2-4-6-7/h2-6,8-9H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10O3
Molecular Weight 178.06
AlogP 1.3
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 38.83
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 37161-74-3
NORMAN SUSDAT
PubChem 86834