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 20:13:30 UTC |
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Update Date | 2021-09-26 23:15:34 UTC |
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HMDB ID | HMDB0258583 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Sulfatroxazole |
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Description | Sulfatroxazole belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring. Based on a literature review a significant number of articles have been published on Sulfatroxazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulfatroxazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulfatroxazole 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 | CC1=C(C)C(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1 InChI=1S/C11H13N3O3S/c1-7-8(2)17-13-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14) |
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Synonyms | Value | Source |
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Sulphatroxazole | Generator | 4-Amino-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzene-1-sulphonamide | HMDB | N(1)-(4,5-Dimethyl-3-isoxazolyl)sulfanilamide | HMDB |
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Chemical Formula | C11H13N3O3S |
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Average Molecular Weight | 267.3 |
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Monoisotopic Molecular Weight | 267.067762465 |
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IUPAC Name | 4-amino-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzene-1-sulfonamide |
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Traditional Name | 4-amino-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide |
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CAS Registry Number | Not Available |
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SMILES | CC1=C(C)C(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1 |
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InChI Identifier | InChI=1S/C11H13N3O3S/c1-7-8(2)17-13-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14) |
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InChI Key | DAUFGBIKKGOPJA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzenesulfonamides |
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Direct Parent | Aminobenzenesulfonamides |
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Alternative Parents | |
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Substituents | - Aminobenzenesulfonamide
- Benzenesulfonyl group
- Aniline or substituted anilines
- Organosulfonic acid amide
- Imidolactam
- Azole
- Isoxazole
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Sulfonyl
- Aminosulfonyl compound
- Heteroaromatic compound
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Amine
- Primary amine
- Organosulfur compound
- Organopnictogen compound
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | | Show more...
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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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Sulfatroxazole,1TMS,isomer #1 | CC1=C(C)C(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NO1 | 2839.6 | Semi standard non polar | 33892256 | Sulfatroxazole,1TMS,isomer #1 | CC1=C(C)C(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NO1 | 2522.3 | Standard non polar | 33892256 | Sulfatroxazole,1TMS,isomer #1 | CC1=C(C)C(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NO1 | 3647.9 | Standard polar | 33892256 | Sulfatroxazole,1TMS,isomer #2 | CC1=C(C)C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1 | 2570.9 | Semi standard non polar | 33892256 | Sulfatroxazole,1TMS,isomer #2 | CC1=C(C)C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1 | 2451.7 | Standard non polar | 33892256 | Sulfatroxazole,1TMS,isomer #2 | CC1=C(C)C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1 | 3774.7 | Standard polar | 33892256 | Sulfatroxazole,2TMS,isomer #1 | CC1=C(C)C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NO1 | 2614.5 | Semi standard non polar | 33892256 | Sulfatroxazole,2TMS,isomer #1 | CC1=C(C)C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NO1 | 2592.5 | Standard non polar | 33892256 | Sulfatroxazole,2TMS,isomer #1 | CC1=C(C)C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=NO1 | 3248.8 | Standard polar | 33892256 | Sulfatroxazole,2TMS,isomer #2 | CC1=C(C)C(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1 | 2679.4 | Semi standard non polar | 33892256 | Sulfatroxazole,2TMS,isomer #2 | CC1=C(C)C(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1 | 2622.3 | Standard non polar | 33892256 | Sulfatroxazole,2TMS,isomer #2 | CC1=C(C)C(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1 | 3399.7 | Standard polar | 33892256 | Sulfatroxazole,3TMS,isomer #1 | CC1=C(C)C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1 | 2532.7 | Semi standard non polar | 33892256 | Sulfatroxazole,3TMS,isomer #1 | CC1=C(C)C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1 | 2728.2 | Standard non polar | 33892256 | Sulfatroxazole,3TMS,isomer #1 | CC1=C(C)C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1 | 3086.9 | Standard polar | 33892256 | Sulfatroxazole,1TBDMS,isomer #1 | CC1=C(C)C(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NO1 | 3085.6 | Semi standard non polar | 33892256 | Sulfatroxazole,1TBDMS,isomer #1 | CC1=C(C)C(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NO1 | 2739.9 | Standard non polar | 33892256 | Sulfatroxazole,1TBDMS,isomer #1 | CC1=C(C)C(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NO1 | 3653.7 | Standard polar | 33892256 | Sulfatroxazole,1TBDMS,isomer #2 | CC1=C(C)C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1 | 2846.5 | Semi standard non polar | 33892256 | Sulfatroxazole,1TBDMS,isomer #2 | CC1=C(C)C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1 | 2675.5 | Standard non polar | 33892256 | Sulfatroxazole,1TBDMS,isomer #2 | CC1=C(C)C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=NO1 | 3745.7 | Standard polar | 33892256 | Sulfatroxazole,2TBDMS,isomer #1 | CC1=C(C)C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NO1 | 3099.7 | Semi standard non polar | 33892256 | Sulfatroxazole,2TBDMS,isomer #1 | CC1=C(C)C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NO1 | 3057.9 | Standard non polar | 33892256 | Sulfatroxazole,2TBDMS,isomer #1 | CC1=C(C)C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=NO1 | 3331.7 | Standard polar | 33892256 | Sulfatroxazole,2TBDMS,isomer #2 | CC1=C(C)C(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1 | 3215.3 | Semi standard non polar | 33892256 | Sulfatroxazole,2TBDMS,isomer #2 | CC1=C(C)C(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1 | 3062.2 | Standard non polar | 33892256 | Sulfatroxazole,2TBDMS,isomer #2 | CC1=C(C)C(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1 | 3427.5 | Standard polar | 33892256 | Sulfatroxazole,3TBDMS,isomer #1 | CC1=C(C)C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1 | 3250.3 | Semi standard non polar | 33892256 | Sulfatroxazole,3TBDMS,isomer #1 | CC1=C(C)C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1 | 3433.8 | Standard non polar | 33892256 | Sulfatroxazole,3TBDMS,isomer #1 | CC1=C(C)C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1 | 3259.8 | Standard polar | 33892256 |
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