| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-22 03:38:46 UTC |
|---|
| Update Date | 2016-11-09 01:15:26 UTC |
|---|
| Accession Number | CHEM016625 |
|---|
| Identification |
|---|
| Common Name | Chlormadinone |
|---|
| Class | Small Molecule |
|---|
| Description | |
|---|
| Contaminant Sources | - STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| Acetate, chlormadinone | MeSH | | Acetate, chlormadinon | MeSH | | Chlormadinone acetate | MeSH | | neo Eunomin | MeSH | | Chlormadinon acetate | MeSH | | neo-Eunomin | MeSH | | Chlormadinone | MeSH | | NeoEunomin | MeSH | | Chlormadinone acetate, (9 beta,10 alpha)-isomer | MeSH |
|
|---|
| Chemical Formula | C21H27ClO3 |
|---|
| Average Molecular Mass | 362.890 g/mol |
|---|
| Monoisotopic Mass | 362.165 g/mol |
|---|
| CAS Registry Number | 1961-77-9 |
|---|
| IUPAC Name | (1S,2R,10R,11S,14R,15S)-14-acetyl-8-chloro-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-5-one |
|---|
| Traditional Name | chlormadinone |
|---|
| SMILES | [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(Cl)C2=CC(=O)CC[C@]12C |
|---|
| InChI Identifier | InChI=1S/C21H27ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h10-11,14-16,25H,4-9H2,1-3H3/t14-,15+,16+,19-,20+,21+/m1/s1 |
|---|
| InChI Key | VUHJZBBCZGVNDZ-TTYLFXKOSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Steroids and steroid derivatives |
|---|
| Sub Class | Pregnane steroids |
|---|
| Direct Parent | Gluco/mineralocorticoids, progestogins and derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - Progestogin-skeleton
- 20-oxosteroid
- 3-oxosteroid
- 6-halo-steroid
- Halo-steroid
- Hydroxysteroid
- Oxosteroid
- 17-hydroxysteroid
- Cyclohexenone
- Cyclic alcohol
- Tertiary alcohol
- Alpha-hydroxy ketone
- Cyclic ketone
- Ketone
- Vinyl chloride
- Vinyl halide
- Haloalkene
- Chloroalkene
- Organochloride
- Organohalogen compound
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- Aliphatic homopolycyclic compound
|
|---|
| Molecular Framework | Aliphatic homopolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0009000000-638dafe6549ebf8bfa4e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01ot-0169000000-ac07bb6efcafe232920b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fr6-4490000000-1ff74a510d2f3b2b4654 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0009000000-1e5498ef77024a23b0a0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-02t9-0009000000-04410b02f5a0e7462d44 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fsd-0059000000-4bc3bd0a360108352e1e | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | DB13528 |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Chlormadinone |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 5284533 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
