Nafcaproic acid (CED0000113)

Record Information
Version1.0
Creation Date2026-04-15 16:50:55 UTC
Update Date2026-08-19 16:05:56 UTC
Accession NumberCHEM136613
Identification
Common NameNafcaproic acid
ClassSmall Molecule
Description
Nafcaproic acid belongs to the naphthalenes, a class of benzenoids within the organic compounds. This compound has the chemical formula C16H18O2 and an average molecular weight of 242.32 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC16H18O2
Average Molecular Mass242.318 g/mol
Monoisotopic Mass242.131 g/mol
CAS Registry Number1085-91-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCC(CC)(C(O)=O)C1=CC=CC2=CC=CC=C12
InChI IdentifierInChI=1S/C16H18O2/c1-3-16(4-2,15(17)18)14-11-7-9-12-8-5-6-10-13(12)14/h5-11H,3-4H2,1-2H3,(H,17,18)
InChI KeyNONNPKGLUCHFEW-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
943.0Log mg/kg[530:1700]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureChaperone protein dnaKC3TRK2Escherichia coliPredicted (SEA)2.17978
Click to view 3D structureTrans-cinnamate 4-monooxygenaseQ04468Helianthus tuberosusPredicted (SEA)0.700643
Click to view 3D structureFe(3+)-Zn(2+) purple acid phosphataseP80366Phaseolus vulgarisPredicted (SEA)2.33548
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)50.2127
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)31.2175
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)64.8484
Click to view 3D structurePeptidoglycan-N-acetylglucosamine deacetylase BC_1974Q81EJ6Bacillus cereus (strain ATCC 14579 / DSM 31 / JCM 2152 / NBRC 15305 /NCIMB 9373 / NRRL B-3711)Predicted (SEA)8.40772
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)555.999
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)537.16
5-hydroxytryptamine receptor 1B structureClick to view 3D structure5-hydroxytryptamine receptor 1BP28222HumansPredicted (SEA)304.157
Click to view 3D structureObtusifoliol 14-alpha demethylaseP93846Sorghum bicolorPredicted (SEA)1.63483
Click to view 3D structure5-hydroxytryptamine receptor 1BP28564Rattus norvegicusPredicted (SEA)175.939
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)1849.39
Click to view 3D structureCytosolic phospholipase A2A4IFJ5Bos taurusPredicted (SEA)11.2881
Click to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP12527Rattus norvegicusPredicted (SEA)69.9086
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)1356.91
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)580.21
Interferon alpha/beta receptor 1 structureClick to view 3D structureInterferon alpha/beta receptor 1P17181HumansPredicted (SEA)2.56902
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)715.357
Click to view 3D structurePutative uncharacterized protein atpEQ5TIX5Mycolicibacterium smegmatisPredicted (SEA)1.24559
Click to view 3D structureATP synthase subunit cP00845Bacillus sp.Predicted (SEA)1.24559
Caspase-3 structureClick to view 3D structureCaspase-3P42574HumansPredicted (SEA)192.988
Beta-2 adrenergic receptor structureClick to view 3D structureBeta-2 adrenergic receptorP07550HumansPredicted (SEA)275.898
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)233.081
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)2206.95
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available