| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-20 16:13:30 UTC |
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| Update Date | 2016-11-09 01:15:19 UTC |
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| Accession Number | CHEM016075 |
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| Identification |
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| Common Name | Mannomustine dihydrochloride |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | |
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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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| Mustard, mannitol nitrogen | MeSH | | Mannitol mustard | MeSH | | Decranol | MeSH | | Nitrogen mustard, mannitol | MeSH | | Mustard, mannitol | MeSH | | Mannitol nitrogen mustard | MeSH | | Mannomustine | MeSH | | Mannitlost | MeSH | | Degranol | KEGG |
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| Chemical Formula | C10H24Cl4N2O4 |
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| Average Molecular Mass | 378.110 g/mol |
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| Monoisotopic Mass | 376.049 g/mol |
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| CAS Registry Number | 551-74-6 |
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| IUPAC Name | (2-chloroethyl)[(2R,3R,4R,5R)-6-[(2-chloroethyl)amino]-2,3,4,5-tetrahydroxyhexyl]amine dihydrochloride |
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| Traditional Name | (2-chloroethyl)[(2R,3R,4R,5R)-6-[(2-chloroethyl)amino]-2,3,4,5-tetrahydroxyhexyl]amine dihydrochloride |
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| SMILES | Cl.Cl.[H][C@@](O)(CNCCCl)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CNCCCl |
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| InChI Identifier | InChI=1S/C10H22Cl2N2O4.2ClH/c11-1-3-13-5-7(15)9(17)10(18)8(16)6-14-4-2-12;;/h7-10,13-18H,1-6H2;2*1H/t7-,8-,9-,10-;;/m1../s1 |
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| InChI Key | GBKLAYXZNQSPBS-XYSQQLOGSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as 1,3-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C3 atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organic nitrogen compounds |
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| Class | Organonitrogen compounds |
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| Sub Class | Amines |
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| Direct Parent | 1,3-aminoalcohols |
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| Alternative Parents | |
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| Substituents | - 1,3-aminoalcohol
- 1,2-aminoalcohol
- Secondary alcohol
- Secondary aliphatic amine
- Polyol
- Secondary amine
- Organic oxygen compound
- Hydrochloride
- Organooxygen compound
- Organochloride
- Organohalogen compound
- Hydrocarbon derivative
- Alkyl halide
- Alkyl chloride
- Alcohol
- Organopnictogen compound
- 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 | splash10-004i-0009000000-d619c54555d751199ab3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0009000000-d619c54555d751199ab3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-0009000000-d619c54555d751199ab3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0009000000-e18baa48c8479505821e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0009000000-e18baa48c8479505821e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0009000000-e18baa48c8479505821e | 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 | 62369 |
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| Kegg Compound ID | C19441 |
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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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