| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 10:09:04 UTC |
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| Update Date | 2016-11-09 01:22:47 UTC |
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| Accession Number | CHEM042745 |
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| Identification |
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| Common Name | Isochlortetracyclin |
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| Class | Small Molecule |
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| Description | Not Available |
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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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| 6-(7-Chloro-4-hydroxy-1-methyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-4-(dimethylamino)-1,8a-dihydroxy-3,8-dioxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboximidate | Generator |
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| Chemical Formula | C22H23ClN2O8 |
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| Average Molecular Mass | 478.880 g/mol |
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| Monoisotopic Mass | 478.114 g/mol |
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| CAS Registry Number | 514-53-4 |
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| IUPAC Name | 6-(7-chloro-4-hydroxy-1-methyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-4-(dimethylamino)-1,8a-dihydroxy-3,8-dioxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboximidic acid |
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| Traditional Name | 6-(7-chloro-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl)-4-(dimethylamino)-1,8a-dihydroxy-3,8-dioxo-4a,5,6,7-tetrahydro-4H-naphthalene-2-carboximidic acid |
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| SMILES | CN(C)C1C2CC(CC(=O)C2(O)C(O)=C(C(O)=N)C1=O)C1(C)OC(=O)C2=C(O)C=CC(Cl)=C12 |
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| InChI Identifier | InChI=1S/C22H23ClN2O8/c1-21(15-10(23)4-5-11(26)13(15)20(31)33-21)8-6-9-16(25(2)3)17(28)14(19(24)30)18(29)22(9,32)12(27)7-8/h4-5,8-9,16,26,29,32H,6-7H2,1-3H3,(H2,24,30) |
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| InChI Key | ZDCFZNSICAQKSV-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzofurans |
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| Sub Class | Benzofuranones |
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| Direct Parent | Benzofuranones |
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| Alternative Parents | |
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| Substituents | - Phthalide
- Benzofuranone
- Isobenzofuranone
- Isocoumaran
- 1-hydroxy-2-unsubstituted benzenoid
- Cyclohexenone
- Aralkylamine
- Aryl chloride
- Aryl halide
- Benzenoid
- Tertiary alcohol
- Vinylogous acid
- Cyclic alcohol
- Cyclic ketone
- Tertiary aliphatic amine
- Tertiary amine
- Lactone
- Carboxylic acid ester
- Ketone
- Amino acid or derivatives
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid derivative
- Oxacycle
- Enol
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic nitrogen compound
- Amine
- Alcohol
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organohalogen compound
- Organochloride
- 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 | splash10-01t9-0000900000-49dc83748f8a1f4b46f1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03dl-0112900000-60abfc917afd97e36300 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0adi-6629300000-3ba088b2c583685ee526 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0059-0000900000-d62cf1638bb81eeec81a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001l-0004900000-49be2fd5d29da6a62513 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052e-3029000000-889f2e6367b008238d6d | 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 | 54738156 |
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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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