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

Structure

InChI Key XAPDJXISYPRRFW-AATRIKPKSA-N
Smiles O=C(OCCC(C)C)C=CC=1OC=CC1
InChI
InChI=1/C12H16O3/c1-10(2)7-9-15-12(13)6-5-11-4-3-8-14-11/h3-6,8,10H,7,9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O3
Molecular Weight 208.11
AlogP 2.88
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 39.44
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 79925-85-2
NORMAN SUSDAT
PubChem 5357000