| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:36:44 UTC |
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| Update Date | 2016-11-09 01:13:43 UTC |
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| Accession Number | CHEM008054 |
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| Identification |
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| Common Name | Naphthalic anhydride |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - HPV EPA Chemicals
- My Exposome Chemicals
- 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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| 1,8-Naphthalenedicarboxylic acid anhydride | MeSH | | Naphthalic acid anhydride | MeSH | | Naphthalic anhydride | MeSH | | 1,8-Naphthalic anhydride | KEGG |
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| Chemical Formula | C12H6O3 |
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| Average Molecular Mass | 198.177 g/mol |
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| Monoisotopic Mass | 198.032 g/mol |
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| CAS Registry Number | 81-84-5 |
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| IUPAC Name | 3-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione |
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| Traditional Name | 3-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione |
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| SMILES | O=C1OC(=O)C2=CC=CC3=C2C1=CC=C3 |
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| InChI Identifier | InChI=1S/C12H6O3/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14)15-11/h1-6H |
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| InChI Key | GRSMWKLPSNHDHA-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as 1,8-naphthalic anhydrides. These are organic aromatic compounds that contain a naphthalene carrying two carboxyl groups at the 1- and 8-positions. In naphthalene anhydrides, the two carboxyl groups at the 1- and 8-positions share one oxygen atom. |
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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 | 1,8-naphthalic anhydrides |
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| Alternative Parents | |
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| Substituents | - 1,8-naphthalic anhydride
- 2-benzopyran
- Benzopyran
- Dicarboxylic acid or derivatives
- Carboxylic acid anhydride
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic 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 | splash10-0002-0900000000-efa9a10a05c005b70e5a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0900000000-efa9a10a05c005b70e5a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-0900000000-efa9a10a05c005b70e5a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-acbbd6996dc0c4913b6f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0900000000-acbbd6996dc0c4913b6f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-0900000000-acbbd6996dc0c4913b6f | 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 | 6693 |
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| Kegg Compound ID | C19125 |
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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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