Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-22 05:24:00 UTC |
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Update Date | 2016-11-09 01:15:50 UTC |
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Accession Number | CHEM018620 |
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Identification |
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Common Name | Ceftriaxone disodium trihydrate |
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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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Disodium (6R,7R)-7-{[(2Z)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)-1-oxidoethylidene]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid trihydric acid | Generator | Disodium (6R,7R)-7-{[(2Z)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)-1-oxidoethylidene]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulphanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate trihydrate | Generator | Disodium (6R,7R)-7-{[(2Z)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)-1-oxidoethylidene]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulphanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid trihydric acid | Generator |
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Chemical Formula | C18H22N8Na2O10S3 |
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Average Molecular Mass | 652.580 g/mol |
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Monoisotopic Mass | 652.042 g/mol |
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CAS Registry Number | 104376-79-6 |
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IUPAC Name | disodium (6R,7R)-7-{[(2Z)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)-1-oxidoethylidene]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate trihydrate |
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Traditional Name | disodium (6R,7R)-7-{[(2Z)-2-(2-imino-3H-1,3-thiazol-4-yl)-2-(methoxyimino)-1-oxidoethylidene]amino}-3-{[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate trihydrate |
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SMILES | O.O.O.[Na+].[Na+].[H][C@]12SCC(CSC3=NC(=O)C(=O)NN3C)=C(N1C(=O)[C@@]2([H])N=C([O-])C(=N/OC)\C1=CSC(=N)N1)C([O-])=O |
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InChI Identifier | InChI=1S/C18H18N8O7S3.2Na.3H2O/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7;;;;;/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32);;;3*1H2/q;2*+1;;;/p-2/b24-8-;;;;;/t9-,15-;;;;;/m1...../s1 |
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InChI Key | XMCDZRXQAGFWAK-PMCOHIMVSA-L |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as cephalosporins. Cephalosporins are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid moiety or a derivative thereof. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Lactams |
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Sub Class | Beta lactams |
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Direct Parent | Cephalosporins |
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Alternative Parents | |
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Substituents | - Cephalosporin
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid or derivatives
- Aryl thioether
- 2,4-disubstituted 1,3-thiazole
- Alkylarylthioether
- Meta-thiazine
- 1,2,4-triazine
- 1,3-thiazol-2-amine
- Triazine
- Azole
- Heteroaromatic compound
- Tertiary carboxylic acid amide
- Thiazole
- Amino acid or derivatives
- Azetidine
- Carboxamide group
- Carboxylic acid salt
- Amino acid
- Secondary carboxylic acid amide
- Thioether
- Organic alkali metal salt
- Azacycle
- Dialkylthioether
- Sulfenyl compound
- Hemithioaminal
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic salt
- Hydrocarbon derivative
- Organic nitrogen compound
- Organonitrogen compound
- Amine
- Organooxygen compound
- Organopnictogen compound
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Organosulfur compound
- Organic sodium salt
- Primary amine
- Organic zwitterion
- 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 | Not Available |
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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 | 60196280 |
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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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