Showing Compound Card for Fenhexamid (CDB006314)

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Record Information
Version1.0
Created at2020-07-28 20:26:49 UTC
Updated at2020-11-18 16:40:17 UTC
CannabisDB IDCDB006314
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameFenhexamid
DescriptionFenhexamid, also known as KBR 2738 or teldor, belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Based on a literature review a significant number of articles have been published on Fenhexamid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2',3'-Dichloro-4'-hydroxy-1-methylcyclohexanecarboxanilideChEBI
FenhexamideChEBI
KBR 2738ChEBI
KBR-2738ChEBI
N-(2,3-Dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamideChEBI
TeldorChEBI
N-(2,3-Dichloro-4-hydroxyphenyl)-1-methylcyclohexanecarboxamideMeSH
Chemical FormulaC14H17Cl2NO2
Average Molecular Weight302.196
Monoisotopic Molecular Weight301.063634207
IUPAC NameN-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide
Traditional Namefenhexamid
CAS Registry Number126833-17-8
SMILES
CC1(CCCCC1)C(=O)NC1=C(Cl)C(Cl)=C(O)C=C1
InChI Identifier
InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)
InChI KeyVDLGAVXLJYLFDH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAnilides
Alternative Parents
Substituents
  • Anilide
  • 1,2-dichlorobenzene
  • 3-halophenol
  • 2-halophenol
  • 3-chlorophenol
  • 2-chlorophenol
  • N-arylamide
  • Chlorobenzene
  • Halobenzene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aryl halide
  • Aryl chloride
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.39ALOGPS
logP4.78ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)7.4ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity78.21 m³·mol⁻¹ChemAxon
Polarizability30.53 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSFenhexamid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSFenhexamid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSFenhexamid, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSFenhexamid, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSFenhexamid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSFenhexamid, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 9V, positivesplash10-0udi-0009000000-a0221ceb0f64081353422020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 18V, positivesplash10-0udi-2009000000-5ca632e131ff4102c86a2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 27V, positivesplash10-0002-9101000000-86f58bd795207d7b946c2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 36V, positivesplash10-0002-9100000000-0177447a40be2e61659f2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 45V, positivesplash10-0002-9100000000-b25d2948f9f280cf47b92020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 54V, positivesplash10-0a4j-9200000000-05240ecc8d0960cbc70f2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 9V, negativesplash10-0udi-0019000000-993b9c46bf42677894762020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 18V, negativesplash10-0ik9-0095000000-298c2d6f4d52edea34a42020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 27V, negativesplash10-03di-0090000000-9561a2d856296ed50b972020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 36V, negativesplash10-03dj-0190000000-5ac80e42f89cc9a18d3e2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 45V, negativesplash10-006t-0490000000-91fae1a00ef8046f3af62020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 54V, negativesplash10-00dm-0790000000-40c417e731fadce3bb942020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0002-9100000000-0177447a40be2e61659f2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0002-9100000000-b25d2948f9f280cf47b92021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-0udi-0019000000-993b9c46bf42677894762021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0a4j-9200000000-05240ecc8d0960cbc70f2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-03dj-0190000000-5ac80e42f89cc9a18d3e2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-006t-0490000000-91fae1a00ef8046f3af62021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-03di-0090000000-9561a2d856296ed50b972021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1319000000-67a50fb634183842872c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-3922000000-23f762d9dc3f7c0dadd82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6u-9200000000-4271ee05a18e446d51772016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-ce76f4d5f98393dfc2cd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-3359000000-23786371c860ebc40b182016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fgd-6920000000-9d2151c7003a514d1f232016-08-03View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0252201
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID184726
KEGG Compound IDC18593
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound213031
PDB IDNot Available
ChEBI ID81853
References
General ReferencesNot Available