(1R,4R,5S)-4-(1,1-Dichloro-2,2,2-trifluoroethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one (CED0175695)

Record Information
Version1.0
Creation Date2026-04-05 16:46:51 UTC
Update Date2026-08-25 22:43:08 UTC
Accession NumberCHEM104657
Identification
Common Name(1R,4R,5S)-4-(1,1-Dichloro-2,2,2-trifluoroethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
ClassSmall Molecule
Description
(1R,4R,5S)-4-(1,1-Dichloro-2,2,2-trifluoroethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one belongs to the delta valerolactones, a subclass of lactones within the organic compounds. This organoheterocyclic compound has the chemical formula C9H9Cl2F3O2 and an average molecular weight of 277.06 g/mol. It has been found in or released from one recorded source, specifically drinking water and water supply. The recorded exposure route for this compound is oral.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H9Cl2F3O2
Average Molecular Mass277.060 g/mol
Monoisotopic Mass275.993 g/mol
CAS Registry Number187592-70-7
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC1(C)[C@@H]2[C@H]1C(=O)O[C@H]2C(Cl)(Cl)C(F)(F)F
InChI IdentifierInChI=1S/C9H9Cl2F3O2/c1-7(2)3-4(7)6(15)16-5(3)8(10,11)9(12,13)14/h3-5H,1-2H3/t3-,4+,5-/m1/s1
InChI KeyGMWQNPAZOIIJSH-MROZADKFSA-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 ValuesNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
115Drinking waterDrinking water & water supplyNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureGlycine receptor subunit alpha-2P22771Rattus norvegicusPredicted (SEA)0.233548
Click to view 3D structureSerine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoformQ76MZ3Mus musculusPredicted (SEA)1.40129
Click to view 3D structureP2Y purinoceptor 6Q15077HumansPredicted (SEA)1297.2
D(1B) dopamine receptor structureClick to view 3D structureD(1B) dopamine receptorP21918HumansPredicted (SEA)7315.57
Phenylalanine--tRNA ligase, mitochondrial structureClick to view 3D structurePhenylalanine--tRNA ligase, mitochondrialO95363HumansPredicted (SEA)517.542
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)7750.75
A disintegrin and metalloproteinase with thrombospondin motifs 5 structureClick to view 3D structureA disintegrin and metalloproteinase with thrombospondin motifs 5Q9UNA0HumansPredicted (SEA)6655.49
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)7723.81
Disintegrin and metalloproteinase domain-containing protein 17 structureClick to view 3D structureDisintegrin and metalloproteinase domain-containing protein 17P78536HumansPredicted (SEA)7327.79
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthase, chloroplasticQ38854Arabidopsis thalianaPredicted (SEA)698.697
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)7766.71
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)7757.52
Photoreceptor-specific nuclear receptor structureClick to view 3D structurePhotoreceptor-specific nuclear receptorQ9Y5X4HumansPredicted (SEA)7019.9
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)7533.0
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)6984.79
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)7724.9
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)7716.18
Click to view 3D structureTegument protein VP16P06492Herpes simplex virus (type 1 / strain 17)Predicted (SEA)7078.99
NACHT, LRR and PYD domains-containing protein 3 structureClick to view 3D structureNACHT, LRR and PYD domains-containing protein 3Q96P20HumansPredicted (SEA)6702.66
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)7761.96
Click to view 3D structureBeta-secretase 1P56819Rattus norvegicusPredicted (SEA)2342.64
Ubiquitin-conjugating enzyme E2 D3 structureClick to view 3D structureUbiquitin-conjugating enzyme E2 D3P61077HumansPredicted (SEA)787.912
A disintegrin and metalloproteinase with thrombospondin motifs 4 structureClick to view 3D structureA disintegrin and metalloproteinase with thrombospondin motifs 4O75173HumansPredicted (SEA)7136.13
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)7677.26
Click to view 3D structureSigma intracellular receptor 2Q5BJF2HumansPredicted (SEA)7704.97
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available