3A,4,5,6,7,7a-Hexahydro-4,7-methano-1H-indenyl Propanoate. (CED0179131)

Record Information
Version1.0
Creation Date2026-03-31 22:03:33 UTC
Update Date2026-08-19 01:30:24 UTC
Accession NumberCHEM058328
Identification
Common Name3A,4,5,6,7,7a-Hexahydro-4,7-methano-1H-indenyl Propanoate.
ClassSmall Molecule
Description
3A,4,5,6,7,7a-Hexahydro-4,7-methano-1H-indenyl Propanoate. belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. It is classified under the superclass of lipids and lipid-like molecules. The compound has the chemical formula C13H18O2 and an average molecular weight of 206.28 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC13H18O2
Average Molecular Mass206.280 g/mol
Monoisotopic Mass206.131 g/mol
CAS Registry Number68912-13-0;183601-27-6;68683-24-9
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCC(=O)OC1C=CC2C1C3CCC2C3
InChI IdentifierInChI=1S/C13H18O2/c1-2-12(14)15-11-6-5-10-8-3-4-9(7-8)13(10)11/h5-6,8-11,13H,2-4,7H2,1H3
InChI KeyBALAUIYKESNHDW-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
8882.0Log mg/kg[5000:16000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
490Personal care & cosmeticsNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)4487.7
Click to view 3D structureMuscarinic acetylcholine receptor M1P08482Rattus norvegicusPredicted (SEA)1733.39
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)3692.54
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)4100.79
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)4707.08
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)1260.69
Click to view 3D structureMuscarinic acetylcholine receptor M3P08483Rattus norvegicusPredicted (SEA)895.655
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)3977.55
Guanine nucleotide-binding protein G(i) subunit alpha-1 structureClick to view 3D structureGuanine nucleotide-binding protein G(i) subunit alpha-1P63096HumansPredicted (SEA)47.8773
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)2290.32
Bifunctional epoxide hydrolase 2 structureClick to view 3D structureBifunctional epoxide hydrolase 2P34913HumansPredicted (SEA)3189.64
Click to view 3D structureAcetylcholine-binding proteinP58154Lymnaea stagnalisPredicted (SEA)554.754
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)5587.32
Click to view 3D structureMuscarinic acetylcholine receptor M4P08485Rattus norvegicusPredicted (SEA)1066.22
Click to view 3D structureFatty acid synthaseP19096Mus musculusPredicted (SEA)196.336
Click to view 3D structureNeuraminidaseP03468Influenza A virus (A/Puerto Rico/8/1934(H1N1))Predicted (SEA)272.939
Click to view 3D structureNeuraminidaseB4URF0Influenza A virusPredicted (SEA)291.312
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 4 structureClick to view 3D structurePeptidyl-prolyl cis-trans isomerase NIMA-interacting 4Q9Y237HumansPredicted (SEA)107.821
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)6059.86
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)7440.36
Click to view 3D structureBifunctional epoxide hydrolase 2P34914Mus musculusPredicted (SEA)1443.95
Neuraminidase structureClick to view 3D structureNeuraminidaseP03474Influenza B virus (strain B/Lee/1940)Predicted (SEA)40.0145
Click to view 3D structureSigma non-opioid intracellular receptor 1Q60492Cavia porcellusPredicted (SEA)4075.56
Click to view 3D structureNeuraminidaseC4LRQ6Influenza A virusPredicted (SEA)40.8708
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)2942.54
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available