Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-22 06:54:39 UTC |
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Update Date | 2016-11-09 01:16:09 UTC |
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Accession Number | CHEM020200 |
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Identification |
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Common Name | Pamoic acid |
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Class | Small Molecule |
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Description | |
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Contaminant Sources | - STOFF IDENT Compounds
- 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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4,4'-Methylen-bis-(3-hydroxy-2-naphthoesaeure) | ChEBI | 4,4'-Methylenebis(3-hydroxy-2-naphthoic acid) | ChEBI | Embonic acid | ChEBI | Pamosaeure | ChEBI | 4,4'-Methylenebis(3-hydroxy-2-naphthoate) | Generator | Embonate | Generator | Pamoate | Generator | Pamoic acid, disodium salt | MeSH | 4,4'-Methylenebis(3-hydroxy)-2-naphthoic acid naphthalenecarboxylic acid | MeSH | Pamoic acid, dirubidium salt | MeSH | Pamoic acid, dilithium salt | MeSH | Pamoic acid, dicesium salt | MeSH | Pamoic acid, dipotassium salt | MeSH | Sodium pamoate | MeSH | 4-[(3-Carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylate | Generator | Pamoic acid | MeSH |
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Chemical Formula | C23H16O6 |
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Average Molecular Mass | 388.375 g/mol |
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Monoisotopic Mass | 388.095 g/mol |
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CAS Registry Number | 130-85-8 |
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IUPAC Name | 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid |
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Traditional Name | pamoic acid |
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SMILES | OC(=O)C1=CC2=CC=CC=C2C(CC2=C(O)C(=CC3=CC=CC=C23)C(O)=O)=C1O |
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InChI Identifier | InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29) |
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InChI Key | WLJNZVDCPSBLRP-UHFFFAOYSA-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
- Salicylic acid or derivatives
- Hydroxybenzoic acid
- Dicarboxylic acid or derivatives
- Vinylogous acid
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | |
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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 | splash10-000i-0019000000-79c8efd6874be7355fe4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fgd-0149000000-908067e6f72c3e4f3ba0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zfr-0975000000-35dfd39c72541b50d976 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0109000000-367e4207a1db501e66a6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000g-0359000000-e8d59cb27e1bfc3ab6d6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0007-0962000000-f0b7b157b17a2250d4f5 | 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 | Pamoic acid |
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Chemspider ID | Not Available |
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ChEBI ID | 50186 |
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PubChem Compound ID | 8546 |
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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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