| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 03:31:33 UTC |
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| Update Date | 2016-11-09 01:15:23 UTC |
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| Accession Number | CHEM016432 |
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| Identification |
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| Common Name | Toremifene citrate |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - 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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| Fareston | Kegg | | (2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine; 2-hydroxypropane-1,2,3-tricarboxylate | Generator | | Toremifene citric acid | Generator | | Citrate, toremifene | MeSH | | Toremifene, (e)-isomer | MeSH | | Toremifene citrate (1:1) | MeSH | | Toremifene | MeSH |
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| Chemical Formula | C32H36ClNO8 |
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| Average Molecular Mass | 598.090 g/mol |
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| Monoisotopic Mass | 597.213 g/mol |
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| CAS Registry Number | 89778-27-8 |
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| IUPAC Name | (2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine; 2-hydroxypropane-1,2,3-tricarboxylic acid |
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| Traditional Name | citric acid; toremifene |
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| SMILES | OC(=O)CC(O)(CC(O)=O)C(O)=O.CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C26H28ClNO.C6H8O7/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-16H,17-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-; |
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| InChI Key | IWEQQRMGNVVKQW-OQKDUQJOSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Stilbenes |
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| Sub Class | Not Available |
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| Direct Parent | Stilbenes |
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| Alternative Parents | |
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| Substituents | - Stilbene
- Diphenylmethane
- Tricarboxylic acid or derivatives
- Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Tertiary amine
- Tertiary aliphatic amine
- Ether
- Hydrocarbon derivative
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- Alkyl halide
- Alkyl chloride
- Aromatic homomonocyclic compound
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| Molecular Framework | Not Available |
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| External Descriptors | Not Available |
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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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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-qTof , Positive | splash10-0pb9-2920000000-2991ba889aa853bc65a2 | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-0a4i-0010900000-252a941e4cc34d027fc2 | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-0pb9-2591100000-fd4ef1081889eea1736c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000090000-d8cf3f1a2b5f983560cf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000090000-d8cf3f1a2b5f983560cf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-0000090000-d8cf3f1a2b5f983560cf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0000090000-ee7336db91e11b49e515 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0000090000-ee7336db91e11b49e515 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-0000090000-ee7336db91e11b49e515 | 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 | DBSALT001447 |
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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 | 3005572 |
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| Kegg Compound ID | Not Available |
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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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