Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40991903

Structure

InChI Key HXMXYXKWIPFMAT-UHFFFAOYSA-N
Smiles O=C(OC)C1=CC=C(C(=C1O)C)C
InChI
InChI=1/C10H12O3/c1-6-4-5-8(10(12)13-3)9(11)7(6)2/h4-5,11H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O3
Molecular Weight 180.08
AlogP 1.8
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 46.53
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 71477-11-7
NORMAN SUSDAT
PubChem 16205245