Benzene, 1-isocyanato-2-methoxy- (CED0173051)

Record Information
Version1.0
Creation Date2026-04-04 12:39:33 UTC
Update Date2026-08-25 01:36:41 UTC
Accession NumberCHEM074444
Identification
Common NameBenzene, 1-isocyanato-2-methoxy-
ClassSmall Molecule
Description
Benzene, 1-isocyanato-2-methoxy- (C8H7N1O2) is an organic compound with an average molecular weight of 149.15 g/mol. Benzene, 1-isocyanato-2-methoxy- belongs to the aniline and substituted anilines, a subclass of benzene and substituted derivatives within the organic compounds. This compound is categorized as a benzenoid. It has been identified in one recorded source: indoor air, dust, and atmospheric transport. The recorded route of exposure for this substance is inhalation.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC8H7N1O2
Average Molecular Mass149.149 g/mol
Monoisotopic Mass149.048 g/mol
CAS Registry Number700-87-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESCOC1=C(C=CC=C1)N=C=O
InChI IdentifierInChI=1S/C8H7NO2/c1-11-8-5-3-2-4-7(8)9-6-10/h2-5H,1H3
InChI KeySUVCZZADQDCIEQ-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
1260.0Log mg/kg[710:2200]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
19Indoor airAir, dust & atmospheric transportNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Transcription factor EB structureClick to view 3D structureTranscription factor EBP19484HumansPredicted (SEA)3.19182
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)215.798
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)115.606
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)289.833
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)387.767
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)243.279
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)196.336
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)406.295
Click to view 3D structureMuscarinic acetylcholine receptor M3Q8VH26Cavia porcellusPredicted (SEA)22.5763
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)289.833
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)467.64
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)160.214
Nuclear factor erythroid 2-related factor 2 structureClick to view 3D structureNuclear factor erythroid 2-related factor 2Q16236HumansPredicted (SEA)29.1156
Click to view 3D structureAcetylcholinesteraseP37136Rattus norvegicusPredicted (SEA)170.023
Click to view 3D structureAcetylcholinesteraseO42275Electrophorus electricusPredicted (SEA)380.449
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)208.091
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)1001.45
Click to view 3D structureD(2) dopamine receptorP61169RatPredicted (SEA)942.443
Alpha-2B adrenergic receptor structureClick to view 3D structureAlpha-2B adrenergic receptorP18089HumansPredicted (SEA)657.281
Click to view 3D structureCholinesteraseP81908Equus caballusPredicted (SEA)559.424
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)854.395
Click to view 3D structure5-hydroxytryptamine receptor 7P32305Rattus norvegicusPredicted (SEA)321.673
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)379.204
Click to view 3D structureLarge T antigenP03072JC polyomavirusPredicted (SEA)14.0907
Click to view 3D structureEndochitinase A1Q873Y0Aspergillus fumigatusPredicted (SEA)9.88685
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available