| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 07:14:11 UTC |
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| Update Date | 2016-11-09 01:16:13 UTC |
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| Accession Number | CHEM020573 |
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| Identification |
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| Common Name | Naphthalene-1,8:4,5-tetracarboxylic dianhydride |
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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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| 1,4,5,8-Naphthalenetetracarboxylic 1,8:4,5 dianhydride | MeSH | | NTA dianhydride | MeSH | | Naphthalenetetracarboxylic dianhydride | MeSH |
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| Chemical Formula | C14H4O6 |
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| Average Molecular Mass | 268.180 g/mol |
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| Monoisotopic Mass | 268.001 g/mol |
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| CAS Registry Number | 81-30-1 |
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| IUPAC Name | 6,13-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone |
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| Traditional Name | 6,13-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone |
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| SMILES | O=C1OC(=O)C2=C3C1=CC=C1C(=O)OC(=O)C(C=C2)=C31 |
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| InChI Identifier | InChI=1S/C14H4O6/c15-11-5-1-2-6-10-8(14(18)20-12(6)16)4-3-7(9(5)10)13(17)19-11/h1-4H |
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| InChI Key | YTVNOVQHSGMMOV-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Isocoumarins and derivatives |
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| Sub Class | Not Available |
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| Direct Parent | Isocoumarins and derivatives |
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| Alternative Parents | |
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| Substituents | - Isocoumarin
- Benzopyran
- Naphthalene
- 2-benzopyran
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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 | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0090000000-1f9059915745697836c7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0090000000-77f398838f03a288ffe0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00or-0090000000-821f39636577742c791e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-1d4f8c076522e236b8dc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0090000000-98f558d722c470efcb7c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-0090000000-7daa1a2722afdf4612f5 | 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 | 6678 |
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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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