Keyword(s): Human Metabolites
Molecule Category Free-form
UNII X07KYI4GTH
EPA CompTox DTXSID4061385

Structure

InChI Key ODEHKVYXWLXRRR-UHFFFAOYSA-N
Smiles CCC#CCCO
InChI
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h7H,2,5-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10O1
Molecular Weight 98.07
AlogP 0.78
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 1002-28-4
NORMAN SUSDAT
FDA SRS X07KYI4GTH
PubChem 66083
ChemSpider 59473.0