| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:29:42 UTC |
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| Update Date | 2016-11-09 01:15:51 UTC |
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| Accession Number | CHEM018733 |
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| Identification |
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| Common Name | 6,7-Dimethoxyquinazoline-2,4(1H,3H)-dione |
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| Class | Small Molecule |
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| Description | |
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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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| 6,7-Dimethoxyquinazoline-2,4(1H,3H)-dione | MeSH |
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| Chemical Formula | C10H10N2O4 |
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| Average Molecular Mass | 222.200 g/mol |
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| Monoisotopic Mass | 222.064 g/mol |
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| CAS Registry Number | 28888-44-0 |
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| IUPAC Name | 6,7-dimethoxyquinazoline-2,4-diol |
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| Traditional Name | 6,7-dimethoxyquinazoline-2,4-diol |
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| SMILES | COC1=C(OC)C=C2C(O)=NC(O)=NC2=C1 |
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| InChI Identifier | InChI=1S/C10H10N2O4/c1-15-7-3-5-6(4-8(7)16-2)11-10(14)12-9(5)13/h3-4H,1-2H3,(H2,11,12,13,14) |
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| InChI Key | KWNQIIMVPSMYEM-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Diazanaphthalenes |
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| Sub Class | Benzodiazines |
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| Direct Parent | Quinazolines |
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| Alternative Parents | |
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| Substituents | - Quinazoline
- Anisole
- Alkyl aryl ether
- Pyrimidone
- Pyrimidine
- Benzenoid
- Heteroaromatic compound
- Vinylogous amide
- Lactam
- Urea
- Ether
- Azacycle
- Organic nitrogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- 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 | splash10-00di-0090000000-e7075af21fa4f876a72e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0390000000-de7d851d445e3eea3e15 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aec-1930000000-89ebb85991071c20e241 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-ccd77760eaefa0b86db1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-2490000000-98eee07cc73248945dbc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0096-4910000000-fc9c16b08e38e3454c81 | 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 | 120081 |
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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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