Keyword(s): Human Metabolites
Molecule Category Free-form
UNII E7JPK3PRD9
EPA CompTox DTXSID1061738

Structure

InChI Key LLNAMUJRIZIXHF-UHFFFAOYSA-N
Smiles CC(O)/C=C/c1ccccc1
InChI
InChI=1S/C10H12O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-7,11H,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O1
Molecular Weight 148.09
AlogP 2.08
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 1504-55-8
NORMAN SUSDAT
FDA SRS E7JPK3PRD9
PubChem 5369489
ChemSpider 4520535.0