Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Z4BAA98LQQ
EPA CompTox DTXSID6060848

Structure

InChI Key YFIBSNDOVCWPBL-UHFFFAOYSA-N
Smiles C#CCCC#C
InChI
InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6
Molecular Weight 78.05
AlogP 1.03
Number of Rotational Bond 1.0
Heavy Atoms 6.0

Cross References

Resources Reference
CAS NUMBER 628-16-0
NORMAN SUSDAT
FDA SRS Z4BAA98LQQ
PubChem 69402
ChemSpider 62610.0