| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-20 16:17:57 UTC |
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| Update Date | 2016-11-09 01:15:20 UTC |
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| Accession Number | CHEM016178 |
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| Identification |
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| Common Name | Chlorozotocin |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - IARC Carcinogens Group 2A
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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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| (2R,3R,4S,5R)-N-(2-Chloroethyl)-3,4,5,6-tetrahydroxy-N-nitroso-1-oxohexane-2-carbamimidate | Generator | | Chlorozotocin | MeSH | | 2-(3-(2-Chloroethyl)-3-nitrodoureido)-2-deoxy-D-glucopyranose | MeSH | | Chlorozotocin, (L)-isomer | MeSH |
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| Chemical Formula | C9H16ClN3O7 |
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| Average Molecular Mass | 313.690 g/mol |
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| Monoisotopic Mass | 313.068 g/mol |
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| CAS Registry Number | 54749-90-5 |
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| IUPAC Name | (2R,3R,4S,5R)-N-(2-chloroethyl)-3,4,5,6-tetrahydroxy-N-nitroso-1-oxohexane-2-carbamimidic acid |
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| Traditional Name | (2R,3R,4S,5R)-N-(2-chloroethyl)-3,4,5,6-tetrahydroxy-N-nitroso-1-oxohexane-2-carbamimidic acid |
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| SMILES | [H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(C=O)N=C(O)N(CCCl)N=O |
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| InChI Identifier | InChI=1S/C9H16ClN3O7/c10-1-2-13(12-20)9(19)11-5(3-14)7(17)8(18)6(16)4-15/h3,5-8,15-18H,1-2,4H2,(H,11,19)/t5-,6+,7+,8+/m0/s1 |
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| InChI Key | MKQWTWSXVILIKJ-LXGUWJNJSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbohydrates and carbohydrate conjugates |
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| Direct Parent | Hexoses |
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| Alternative Parents | |
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| Substituents | - Hexose monosaccharide
- Amino saccharide
- Beta-hydroxy aldehyde
- Nitrosourea
- Nitrosamide
- Semicarbazide
- Organic n-nitroso compound
- Carbonic acid derivative
- Secondary alcohol
- Organic nitroso compound
- Polyol
- Alcohol
- Primary alcohol
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic nitrogen compound
- Alkyl halide
- Alkyl chloride
- Aldehyde
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic 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 | splash10-03di-5794000000-ea39e3a755a4275e91e1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9710000000-e04351edabd85f9759b4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-9100000000-20880ed261e327af6971 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0r03-3951000000-53b2f0f24d91d9494609 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4l-6930000000-30db3edb025fa4dfc79d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9300000000-4e418b18c5c3d615bb9c | 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 | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 451706 |
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| Kegg Compound ID | C19170 |
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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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