Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AMT9NLX4PW
EPA CompTox DTXSID1061287

Structure

InChI Key HABAXTXIECRCKH-UHFFFAOYSA-N
Smiles C=CCOC(=O)CCC(=O)OCC=C
InChI
InChI=1S/C10H14O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h3-4H,1-2,5-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14O4
Molecular Weight 198.09
AlogP 1.23
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 52.6
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 925-16-6
NORMAN SUSDAT
FDA SRS AMT9NLX4PW
PubChem 70215
ChemSpider 63401.0