(e)-3-(4-isocyano-6-oxabicyclo[3.1.0]hex-3-en-1-yl)prop-2-enoic acid (CED0316135)

Record Information
Version1.0
Creation Date2026-09-01 17:16:59 UTC
Update Date2026-09-01 17:16:59 UTC
Accession NumberCHEM362098
Identification
Common Name(e)-3-(4-isocyano-6-oxabicyclo[3.1.0]hex-3-en-1-yl)prop-2-enoic acid
ClassSmall Molecule
Description
(e)-3-(4-isocyano-6-oxabicyclo[3.1.0]hex-3-en-1-yl)prop-2-enoic acid is a chemical compound with the formula C9H7NO3. It has an average molecular weight of 177.16 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H7NO3
Average Molecular MassNot Available
Monoisotopic Mass177.043 g/mol
CAS Registry Number83016-51-7
IUPAC NameNot Available
Traditional NameNot Available
SMILES[C-]#[N+]C1=CCC2(C1O2)C=CC(=O)O
InChI IdentifierInChI=1S/C9H7NO3/c1-10-6-2-4-9(8(6)13-9)5-3-7(11)12/h2-3,5,8H,4H2,(H,11,12)/b5-3+
InChI KeyNWXXRSALAADDFI-HWKANZROSA-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
1684.0Log mg/kg[950:3000]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 structureAbscisic acid 8'-hydroxylase 3Q9FH76Arabidopsis thalianaPredicted (SEA)1.55698
Nuclear receptor subfamily 0 group B member 2 structureClick to view 3D structureNuclear receptor subfamily 0 group B member 2Q15466HumansPredicted (SEA)65.6269
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)5134.23
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)4398.79
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)3200.93
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)3582.62
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)3471.06
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)5234.04
Retinoic acid receptor alpha structureClick to view 3D structureRetinoic acid receptor alphaP10276HumansPredicted (SEA)1905.2
Retinoic acid receptor beta structureClick to view 3D structureRetinoic acid receptor betaP10826HumansPredicted (SEA)1437.64
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)5744.03
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)5354.47
LanC-like protein 2 structureClick to view 3D structureLanC-like protein 2Q9NS86HumansPredicted (SEA)8.71911
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)3710.76
Retinoic acid receptor RXR-alpha structureClick to view 3D structureRetinoic acid receptor RXR-alphaP19793HumansPredicted (SEA)3207.47
Aldo-keto reductase family 1 member B1 structureClick to view 3D structureAldo-keto reductase family 1 member B1P15121HumansPredicted (SEA)2978.74
Retinoic acid receptor gamma structureClick to view 3D structureRetinoic acid receptor gammaP13631HumansPredicted (SEA)2665.32
Carbonic anhydrase 3 structureClick to view 3D structureCarbonic anhydrase 3P07451HumansPredicted (SEA)3314.9
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)7189.22
Retinoic acid receptor RXR-gamma structureClick to view 3D structureRetinoic acid receptor RXR-gammaP48443HumansPredicted (SEA)1238.74
5-hydroxytryptamine receptor 1B structureClick to view 3D structure5-hydroxytryptamine receptor 1BP28222HumansPredicted (SEA)7119.39
Click to view 3D structureGag-Pol polyproteinQ7ZJM1Human immunodeficiency virus 1Predicted (SEA)3484.76
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)7552.78
Click to view 3D structureProlyl endopeptidaseP27028Elizabethkingia meningosepticaPredicted (SEA)1180.27
Histamine H3 receptor structureClick to view 3D structureHistamine H3 receptorQ9Y5N1HumansPredicted (SEA)7097.28
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available