| 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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