| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:36:34 UTC |
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| Update Date | 2016-11-09 01:13:43 UTC |
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| Accession Number | CHEM008048 |
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| Identification |
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| Common Name | Crufomate |
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| Class | Small Molecule |
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| Description | Crufomate is an insecticide.Potentially toxic to humans, the National Institute for Occupational Safety and Health has set a time-weighted average exposure limit of 5 milligrams per cubic meter, with a short-term limit of up to 20 milligrams per cubic meter for brief exposures of no longer than 15 minutes.Routes of exposure to crufomate include inhalation, eye contact, skin absorption, and ingestion. Symptoms include eye irritation, loss of appetite, nausea, diarrhea, abdominal cramps, perspiration, lacrimation, blurred vision, dyspnea, wheezing, and respiratory and skin irritation. First aid measures include artificial respiration to treat inhalation exposures, eye irrigation for eye exposures, and immediate washing with soap for skin exposure. Immediate medical attention should be sought if crufomate is swallowed. |
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| Contaminant Sources | - My Exposome Chemicals
- STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Crufomic acid | Generator | | Ruelene | MeSH | | Ruerene | MeSH | | Crufomate | MeSH |
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| Chemical Formula | C12H19ClNO3P |
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| Average Molecular Mass | 291.710 g/mol |
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| Monoisotopic Mass | 291.079 g/mol |
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| CAS Registry Number | 299-86-5 |
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| IUPAC Name | [(4-tert-butyl-2-chlorophenoxy)(methoxy)phosphoryl](methyl)amine |
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| Traditional Name | montrel |
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| SMILES | CNP(=O)(OC)OC1=C(Cl)C=C(C=C1)C(C)(C)C |
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| InChI Identifier | InChI=1S/C12H19ClNO3P/c1-12(2,3)9-6-7-11(10(13)8-9)17-18(15,14-4)16-5/h6-8H,1-5H3,(H,14,15) |
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| InChI Key | BOFHKBLZOYVHSI-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Phenylpropanes |
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| Direct Parent | Phenylpropanes |
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| Alternative Parents | |
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| Substituents | - Phenylpropane
- Phenoxy compound
- Phosphoric diester monoamide
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- Organic phosphoric acid derivative
- Organic phosphoric acid amide
- Phosphoric acid ester
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Hydrocarbon derivative
- Organohalogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0096-1290000000-64749d2613a30204e103 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0571-3690000000-330475875915fb1d5e52 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9530000000-ab40280573cb1699603b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0190000000-de479b03f78c530ba9a2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-006x-0190000000-ff88c1b497d3c8d6c734 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-2900000000-f1e3c0dabd2676652963 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Crufomate |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 9300 |
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| Kegg Compound ID | C18972 |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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