Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 22:04:30 UTC |
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Update Date | 2021-09-26 23:17:02 UTC |
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HMDB ID | HMDB0259483 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 7-Hydroxyefavirenz |
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Description | 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-4H-3,1-benzoxazine-2,7-diol belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom). Based on a literature review very few articles have been published on 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-4H-3,1-benzoxazine-2,7-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-hydroxyefavirenz is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-Hydroxyefavirenz is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | OC1=C(Cl)C=C2C(NC(=O)OC2(C#CC2CC2)C(F)(F)F)=C1 InChI=1S/C14H9ClF3NO3/c15-9-5-8-10(6-11(9)20)19-12(21)22-13(8,14(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2H2,(H,19,21) |
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Synonyms | Not Available |
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Chemical Formula | C14H9ClF3NO3 |
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Average Molecular Weight | 331.68 |
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Monoisotopic Molecular Weight | 331.0223053 |
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IUPAC Name | 6-chloro-4-(2-cyclopropylethynyl)-7-hydroxy-4-(trifluoromethyl)-2,4-dihydro-1H-3,1-benzoxazin-2-one |
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Traditional Name | 6-chloro-4-(2-cyclopropylethynyl)-7-hydroxy-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one |
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CAS Registry Number | Not Available |
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SMILES | OC1=C(Cl)C=C2C(NC(=O)OC2(C#CC2CC2)C(F)(F)F)=C1 |
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InChI Identifier | InChI=1S/C14H9ClF3NO3/c15-9-5-8-10(6-11(9)20)19-12(21)22-13(8,14(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2H2,(H,19,21) |
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InChI Key | GZMDZAYFVCXHFM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom). |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzoxazines |
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Sub Class | Not Available |
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Direct Parent | Benzoxazines |
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Alternative Parents | |
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Substituents | - Benzoxazine
- 1-hydroxy-2-unsubstituted benzenoid
- Aryl chloride
- Aryl halide
- Benzenoid
- Ynone
- Carbamic acid ester
- Carbonic acid derivative
- Oxacycle
- Azacycle
- Alkyl fluoride
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organochloride
- Organohalogen compound
- Organic oxide
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Alkyl halide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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7-Hydroxyefavirenz,2TMS,isomer #1 | C[Si](C)(C)OC1=CC2=C(C=C1Cl)C(C#CC1CC1)(C(F)(F)F)OC(=O)N2[Si](C)(C)C | 2227.2 | Semi standard non polar | 33892256 | 7-Hydroxyefavirenz,2TMS,isomer #1 | C[Si](C)(C)OC1=CC2=C(C=C1Cl)C(C#CC1CC1)(C(F)(F)F)OC(=O)N2[Si](C)(C)C | 2343.0 | Standard non polar | 33892256 | 7-Hydroxyefavirenz,2TMS,isomer #1 | C[Si](C)(C)OC1=CC2=C(C=C1Cl)C(C#CC1CC1)(C(F)(F)F)OC(=O)N2[Si](C)(C)C | 2255.0 | Standard polar | 33892256 | 7-Hydroxyefavirenz,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1Cl)C(C#CC1CC1)(C(F)(F)F)OC(=O)N2[Si](C)(C)C(C)(C)C | 2705.3 | Semi standard non polar | 33892256 | 7-Hydroxyefavirenz,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1Cl)C(C#CC1CC1)(C(F)(F)F)OC(=O)N2[Si](C)(C)C(C)(C)C | 2777.1 | Standard non polar | 33892256 | 7-Hydroxyefavirenz,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1Cl)C(C#CC1CC1)(C(F)(F)F)OC(=O)N2[Si](C)(C)C(C)(C)C | 2468.5 | Standard polar | 33892256 |
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