Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4MFQ2EX3EP
EPA CompTox DTXSID50183110

Structure

InChI Key WNMUESKTGKNUAM-UHFFFAOYSA-N
Smiles OCCC#CC=C
InChI
InChI=1/C6H8O/c1-2-3-4-5-6-7/h2,7H,1,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8O
Molecular Weight 96.06
AlogP 0.56
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 28916-38-3
NORMAN SUSDAT
FDA SRS 4MFQ2EX3EP
PubChem 120095