2-(7-carboxyheptyl)-5-hexylcyclohex-3-ene-1-carboxylic acid (CED0279941)

Record Information
Version1.0
Creation Date2026-08-30 09:35:41 UTC
Update Date2026-08-30 09:35:41 UTC
SynCED IDCED0279941
Secondary Accession Numbers
  • CHEM325267
Identification
Common Name2-(7-carboxyheptyl)-5-hexylcyclohex-3-ene-1-carboxylic acid
ClassSmall Molecule
Description
2-(7-carboxyheptyl)-5-hexylcyclohex-3-ene-1-carboxylic acid is a chemical compound with the formula C21H36O4. It has an average molecular weight of 352.50 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC21H36O4
Average Molecular MassNot Available
Monoisotopic Mass352.261 g/mol
CAS Registry Number42763-46-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCCCC1CC(C(C=C1)CCCCCCCC(=O)O)C(=O)O
InChI IdentifierInChI=1S/C21H36O4/c1-2-3-4-8-11-17-14-15-18(19(16-17)21(24)25)12-9-6-5-7-10-13-20(22)23/h14-15,17-19H,2-13,16H2,1H3,(H,22,23)(H,24,25)
InChI KeyJMUKALCRCFJQTI-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
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2575.0 Log mg/kg [1400:4600]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.436
Applicability Domain
0.459
Statistical Significance
0.0018
Supporting Reference Compounds
127
E-value
14.4021
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.434
Applicability Domain
0.459
Statistical Significance
0.0014
Supporting Reference Compounds
197
E-value
10.7432
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.423
Applicability Domain
0.459
Statistical Significance
0.0014
Supporting Reference Compounds
89
E-value
11.2103
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.41
Applicability Domain
0.459
Statistical Significance
0.0028
Supporting Reference Compounds
192
E-value
22.0313
Transient receptor potential cation channel subfamily V member 2 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.388
Applicability Domain
0.459
Statistical Significance
9.80e-04
Supporting Reference Compounds
21
E-value
7.62922
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)
Prediction Confidence Score
0.356
Applicability Domain
0.459
Statistical Significance
6.30e-04
Supporting Reference Compounds
15
E-value
4.9045
Click to view 3D structureNuclear receptor subfamily 4 group A member 2Q07917Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.35
Applicability Domain
0.373
Statistical Significance
1.30e-04
Supporting Reference Compounds
3
E-value
1.01204
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)
Prediction Confidence Score
0.35
Applicability Domain
0.459
Statistical Significance
0.0062
Supporting Reference Compounds
149
E-value
48.3444
Fatty acid-binding protein, adipocyte structureClick to view 3D structureFatty acid-binding protein, adipocyteP15090HumansPredicted (SEA)
Prediction Confidence Score
0.344
Applicability Domain
0.459
Statistical Significance
5.50e-04
Supporting Reference Compounds
19
E-value
4.28171
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)
Prediction Confidence Score
0.336
Applicability Domain
0.459
Statistical Significance
0.0037
Supporting Reference Compounds
56
E-value
28.6485
Free fatty acid receptor 4 structureClick to view 3D structureFree fatty acid receptor 4Q5NUL3HumansPredicted (SEA)
Prediction Confidence Score
0.312
Applicability Domain
0.459
Statistical Significance
0.0039
Supporting Reference Compounds
63
E-value
30.0498
Click to view 3D structureSolute carrier organic anion transporter family member 2B1Q9JHI3Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.308
Applicability Domain
0.339
Statistical Significance
2.20e-04
Supporting Reference Compounds
2
E-value
1.71268
Prostaglandin E2 receptor EP2 subtype structureClick to view 3D structureProstaglandin E2 receptor EP2 subtypeP43116HumansPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.349
Statistical Significance
0.0031
Supporting Reference Compounds
95
E-value
24.0554
Prostaglandin E2 receptor EP3 subtype structureClick to view 3D structureProstaglandin E2 receptor EP3 subtypeP43115HumansPredicted (SEA)
Prediction Confidence Score
0.301
Applicability Domain
0.349
Statistical Significance
0.0042
Supporting Reference Compounds
102
E-value
33.0859
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.296
Applicability Domain
0.395
Statistical Significance
0.0166
Supporting Reference Compounds
106
E-value
128.918
Prostacyclin receptor structureClick to view 3D structureProstacyclin receptorP43119HumansPredicted (SEA)
Prediction Confidence Score
0.291
Applicability Domain
0.339
Statistical Significance
0.0028
Supporting Reference Compounds
63
E-value
21.5642
Click to view 3D structureProstaglandin E2 receptor EP1 subtypeP34995HumansPredicted (SEA)
Prediction Confidence Score
0.291
Applicability Domain
0.305
Statistical Significance
0.0054
Supporting Reference Compounds
78
E-value
42.35
Click to view 3D structureCytosolic phospholipase A2A4IFJ5Bos taurusPredicted (SEA)
Prediction Confidence Score
0.29
Applicability Domain
0.29 Low confidence
Statistical Significance
0.0013
Supporting Reference Compounds
1
E-value
10.0426
Toll-like receptor 2 structureClick to view 3D structureToll-like receptor 2O60603HumansPredicted (SEA)
Prediction Confidence Score
0.29
Applicability Domain
0.459
Statistical Significance
4.30e-04
Supporting Reference Compounds
9
E-value
3.34752
Thromboxane A2 receptor structureClick to view 3D structureThromboxane A2 receptorP21731HumansPredicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.305
Statistical Significance
0.006
Supporting Reference Compounds
96
E-value
46.7874
Prostaglandin E2 receptor EP4 subtype structureClick to view 3D structureProstaglandin E2 receptor EP4 subtypeP35408HumansPredicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.297 Low confidence
Statistical Significance
0.0074
Supporting Reference Compounds
92
E-value
57.297
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.283 Low confidence
Statistical Significance
6.70e-04
Supporting Reference Compounds
1
E-value
5.2159
Click to view 3D structureOxoeicosanoid receptor 1Q8TDS5HumansPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.4
Statistical Significance
6.90e-04
Supporting Reference Compounds
4
E-value
5.3716
Guanine nucleotide-binding protein G(i) subunit alpha-1 structureClick to view 3D structureGuanine nucleotide-binding protein G(i) subunit alpha-1P63096HumansPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.278 Low confidence
Statistical Significance
5.70e-04
Supporting Reference Compounds
2
E-value
4.43741
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.296 Low confidence
Statistical Significance
0.0486
Supporting Reference Compounds
200
E-value
378.659
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available