Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 05:05:57 UTC |
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Update Date | 2016-11-09 01:21:10 UTC |
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Accession Number | CHEM034655 |
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Identification |
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Common Name | Lithol Rubine |
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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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(4Z)-4-[2-(4-Methyl-2-sulfophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxylate; 3-hydroxy-4-[(e)-2-(4-methyl-2-sulfophenyl)diazen-1-yl]naphthalene-2-carboxylate | Generator | (4Z)-4-[2-(4-Methyl-2-sulphophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxylate; 3-hydroxy-4-[(e)-2-(4-methyl-2-sulphophenyl)diazen-1-yl]naphthalene-2-carboxylate | Generator | (4Z)-4-[2-(4-Methyl-2-sulphophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxylic acid; 3-hydroxy-4-[(e)-2-(4-methyl-2-sulphophenyl)diazen-1-yl]naphthalene-2-carboxylic acid | Generator | (4Z)-4-[2-(4-Methyl-2-sulfophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxylate | | 3-hydroxy-4-[(e)-2-(4-methyl-2-sulfophenyl)diazen-1-yl]naphthalene-2-carboxylate | | (4Z)-4-[2-(4-Methyl-2-sulphophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxylate | | 3-hydroxy-4-[(e)-2-(4-methyl-2-sulphophenyl)diazen-1-yl]naphthalene-2-carboxylate | | (4Z)-4-[2-(4-Methyl-2-sulphophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxylic acid | | 3-hydroxy-4-[(e)-2-(4-methyl-2-sulphophenyl)diazen-1-yl]naphthalene-2-carboxylic acid | |
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Chemical Formula | C36H28N4O12S2 |
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Average Molecular Mass | 772.760 g/mol |
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Monoisotopic Mass | 772.115 g/mol |
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CAS Registry Number | 16014-23-6 |
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IUPAC Name | (4Z)-4-[2-(4-methyl-2-sulfophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxylic acid; 3-hydroxy-4-[(E)-2-(4-methyl-2-sulfophenyl)diazen-1-yl]naphthalene-2-carboxylic acid |
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Traditional Name | (4Z)-4-[2-(4-methyl-2-sulfophenyl)hydrazin-1-ylidene]-3-oxonaphthalene-2-carboxylic acid; 3-hydroxy-4-[(E)-2-(4-methyl-2-sulfophenyl)diazen-1-yl]naphthalene-2-carboxylic acid |
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SMILES | CC1=CC(=C(N\N=C2/C(=O)C(=CC3=CC=CC=C23)C(O)=O)C=C1)S(O)(=O)=O.CC1=CC(=C(C=C1)\N=N\C1=C(O)C(=CC2=CC=CC=C12)C(O)=O)S(O)(=O)=O |
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InChI Identifier | InChI=1S/2C18H14N2O6S/c2*1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23/h2-9,21H,1H3,(H,22,23)(H,24,25,26);2-9,19H,1H3,(H,22,23)(H,24,25,26)/b20-19+;20-16- |
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InChI Key | VGVCZTSVGFCNSP-ZESYTTPRSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Naphthalenecarboxylic acids and derivatives |
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Direct Parent | Naphthalenecarboxylic acids |
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Alternative Parents | |
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Substituents | - 2-naphthalenecarboxylic acid
- 2-naphthol
- Benzenesulfonate
- Salicylic acid or derivatives
- Hydroxybenzoic acid
- Benzenesulfonyl group
- 1-sulfo,2-unsubstituted aromatic compound
- Arylsulfonic acid or derivatives
- Phenylhydrazine
- Toluene
- Monocyclic benzene moiety
- Vinylogous acid
- Sulfonyl
- Organosulfonic acid
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Cyclic ketone
- Ketone
- Azo compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Monocarboxylic acid or derivatives
- Hydrazone
- Carboxylic acid
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aromatic homopolycyclic 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 | 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 | Not Available |
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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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