Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PD2DJ8KFZ6
EPA CompTox DTXSID1061233

Structure

InChI Key DSOJWVLXZNRKCS-UHFFFAOYSA-N
Smiles C#CCCCCC#C
InChI
InChI=1S/C8H10/c1-3-5-7-8-6-4-2/h1-2H,5-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10
Molecular Weight 106.08
AlogP 1.81
Number of Rotational Bond 3.0
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 871-84-1
NORMAN SUSDAT
FDA SRS PD2DJ8KFZ6
PubChem 70099
ChemSpider 63287.0