Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7066019

Structure

InChI Key RKPDVCWTSQFIPR-UHFFFAOYSA-N
Smiles OC(COCC#C)COCC#C
InChI
InChI=1S/C9H12O3/c1-3-5-11-7-9(10)8-12-6-4-2/h1-2,9-10H,5-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O3
Molecular Weight 168.08
AlogP -0.35
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 38.69
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 16169-22-5
NORMAN SUSDAT
PubChem 85312
ChemSpider 76941.0