Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-22 06:48:49 UTC |
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Update Date | 2016-11-09 01:16:08 UTC |
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Accession Number | CHEM020126 |
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Identification |
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Common Name | (-)-Heroin hydrochloride |
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Class | Small Molecule |
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Description | |
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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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Heroin hydrochloride | Kegg | Diamorphine | Kegg | Diamorphine hydrochloride | KEGG | (1S,5R,13R,14S,17R)-14-(Acetyloxy)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-10-yl acetic acid hydrochloride | Generator | (1S,5R,13R,14S,17R)-14-(Acetyloxy)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0,.0,.0,]octadeca-7(18),8,10,15-tetraen-10-yl acetic acid hydrochloride | Generator |
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Chemical Formula | C21H24ClNO5 |
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Average Molecular Mass | 405.872 g/mol |
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Monoisotopic Mass | 405.134 g/mol |
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CAS Registry Number | 1502-95-0 |
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IUPAC Name | (1S,5R,13R,14S,17R)-10-(acetyloxy)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-14-yl acetate hydrochloride |
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Traditional Name | heroin hydrochloride |
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SMILES | Cl.[H][C@@]12OC3=C(OC(C)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@]2([H])OC(C)=O |
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InChI Identifier | InChI=1S/C21H23NO5.ClH/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20;/h4-7,14-15,17,20H,8-10H2,1-3H3;1H/t14-,15+,17-,20-,21-;/m0./s1 |
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InChI Key | FZJYQGFGNHGSFX-PVQKIFDLSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Morphinans |
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Sub Class | Not Available |
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Direct Parent | Morphinans |
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Alternative Parents | |
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Substituents | - Morphinan
- Phenanthrene
- Tetralin
- Coumaran
- Alkyl aryl ether
- Aralkylamine
- Dicarboxylic acid or derivatives
- Piperidine
- Benzenoid
- Amino acid or derivatives
- Tertiary aliphatic amine
- Tertiary amine
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Azacycle
- Carboxylic acid derivative
- Ether
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic nitrogen compound
- Amine
- Organic oxide
- Carbonyl group
- Organic chloride salt
- Organic salt
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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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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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0000900000-5655f160000137dffe9a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0000900000-5655f160000137dffe9a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-0000900000-5655f160000137dffe9a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0000900000-3a77eb84ce384c1eaf3c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0000900000-3a77eb84ce384c1eaf3c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0000900000-3a77eb84ce384c1eaf3c | 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 | DBSALT000095 |
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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 | 5497159 |
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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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