Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PGD652VR5M
EPA CompTox DTXSID701305286

Structure

InChI Key SCVZKPKDMFXESQ-VSAQMIDASA-N
Smiles O=C(OCCCC)C=CC=CC
InChI
InChI=1/C10H16O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3,5,7-8H,4,6,9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16O2
Molecular Weight 168.12
AlogP 2.46
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 7367-78-4
NORMAN SUSDAT
FDA SRS PGD652VR5M
PubChem 5369076