Iodosulfuron-methyl-sodium
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Basic Info
| Common Name | Iodosulfuron-methyl-sodium(F03245) |
| 2D Structure | |
| FRCD ID | F03245 |
| CAS Number | 144550-36-7 |
| PubChem CID | 76541990 |
| Formula | C14H13IN5NaO6S |
| IUPAC Name | sodium;N'-(5-iodo-2-methoxycarbonylphenyl)sulfonyl-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidate |
| InChI Key | JUJFQMPKBJPSFZ-UHFFFAOYSA-M |
| InChI | InChI=1S/C14H14IN5O6S.Na/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2;/h4-6H,1-3H3,(H2,16,17,18,19,20,22);/q;+1/p-1 |
| Canonical SMILES | CC1=NC(=NC(=N1)OC)NC(=NS(=O)(=O)C2=C(C=CC(=C2)I)C(=O)OC)[O-].[Na+] |
| Isomeric SMILES | CC1=NC(=NC(=N1)OC)NC(=NS(=O)(=O)C2=C(C=CC(=C2)I)C(=O)OC)[O-].[Na+] |
| Synonyms |
2-[3-(4-Methoxy-6-methyl-1,3,5-triazine-2-yl)-1-sodioureidosulfonyl]-4-iodobenzoic acid methyl ester
|
| Classifies |
Predicted: Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzenesulfonamide - Benzoate ester - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzenesulfonyl group - 2-methoxy-1,3,5-triazine - Alkoxy-s-triazine - Benzoyl - Alkyl aryl ether - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Triazine - 1,3,5-triazine - Organic sulfonic acid or derivatives - Methyl ester - Organosulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Carboxylic acid ester - Organic alkali metal salt - Organoheterocyclic compound - Organic metal halide - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Azacycle - Organohalogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic salt - Organoiodide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic zwitterion - Organic sodium salt - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 529.241 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 7 |
| Complexity | 663 |
| Monoisotopic Mass | 528.953 |
| Exact Mass | 528.953 |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
Targets
- Gene Name:
- CCL2
- Uniprot ID:
- P13500
- Molecular Weight:
- 11024.87 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Cytokine activity
- Specific Function:
- Produced by activated macrophages, IL-1 stimulates thymocyte proliferation by inducing IL-2 release, B-cell maturation and proliferation, and fibroblast growth factor activity. IL-1 proteins are involved in the inflammatory response, being identified as endogenous pyrogens, and are reported to stimulate the release of prostaglandin and collagenase from synovial cells.
- Gene Name:
- IL1A
- Uniprot ID:
- P01583
- Molecular Weight:
- 30606.29 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]