Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4TE47PM8QV
EPA CompTox DTXSID30166946

Structure

InChI Key IYPXDXFMIFEISF-UHFFFAOYSA-N
Smiles OCCOCC#CCO
InChI
InChI=1S/C6H10O3/c7-3-1-2-5-9-6-4-8/h7-8H,3-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10O3
Molecular Weight 130.06
AlogP -1.01
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 49.69
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 1606-84-4
NORMAN SUSDAT
FDA SRS 4TE47PM8QV
PubChem 74154
ChemSpider 66765.0