Record Information
Version1.0
Creation Date2016-05-19 03:34:27 UTC
Update Date2016-11-09 01:14:20 UTC
Accession NumberCHEM011194
Identification
Common NamePolicapram
ClassSmall Molecule
DescriptionA fatty amide of hexanoic acid.
Contaminant Sources
  • HPV EPA Chemicals
  • IARC Carcinogens Group 3
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
CaproamideChEBI
CapronamideChEBI
HexamideChEBI
HexanoamideChEBI
Hexanoic acid amideChEBI
HexylamideChEBI
N-CaproamideChEBI
N-Caproic amideChEBI
N-CapronamideChEBI
N-HexanamideChEBI
Hexanoate amideGenerator
Chemical FormulaC6H13NO
Average Molecular Mass115.176 g/mol
Monoisotopic Mass115.100 g/mol
CAS Registry Number25038-54-4
IUPAC Namehexanimidic acid
Traditional Namehexanimidic acid
SMILESCCCCCC(O)=N
InChI IdentifierInChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8)
InChI KeyALBYIUDWACNRRB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty amides
Direct ParentFatty amides
Alternative Parents
Substituents
  • Fatty amide
  • Primary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.22 g/LALOGPS
logP0.77ALOGPS
logP-0.82ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)0.39ChemAxon
pKa (Strongest Basic)13.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area44.08 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.83 m³·mol⁻¹ChemAxon
Polarizability13.62 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-9700000000-4cf82ede80d355a51067Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-5b86df61fa4de0968f72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-9000000000-3b41488e4e3f85762605Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-99d6ecf3a5d0f1872b38Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9500000000-6fc6574dfc0c348fdd8cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-95b4d286d2d417295d21Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-10099
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID142683
PubChem Compound ID12332
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10079066
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=11556902
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=12773375
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21043511