Clorsulon
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Basic Info
| Common Name | Clorsulon(F05673) |
| 2D Structure | |
| FRCD ID | F05673 |
| CAS Number | 60200-06-8 |
| PubChem CID | 43231 |
| Formula | C8H8Cl3N3O4S2 |
| IUPAC Name | 4-amino-6-(1,2,2-trichloroethenyl)benzene-1,3-disulfonamide |
| InChI Key | QOVTVIYTBRHADL-UHFFFAOYSA-N |
| InChI | InChI=1S/C8H8Cl3N3O4S2/c9-7(8(10)11)3-1-4(12)6(20(14,17)18)2-5(3)19(13,15)16/h1-2H,12H2,(H2,13,15,16)(H2,14,17,18) |
| Canonical SMILES | C1=C(C(=CC(=C1N)S(=O)(=O)N)S(=O)(=O)N)C(=C(Cl)Cl)Cl |
| Isomeric SMILES | C1=C(C(=CC(=C1N)S(=O)(=O)N)S(=O)(=O)N)C(=C(Cl)Cl)Cl |
| Synonyms |
Clorsulon [Spanish]
CLORSULON
60200-06-8
Curatrem
Clorsulone [French]
Clorsulonum [Latin]
UNII-EG1ZDO6LRD
EG1ZDO6LRD
EINECS 262-100-2
MK 401
|
| Classifies |
Predicted: Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzenesulfonamides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aminobenzenesulfonamides |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aminobenzenesulfonamide - Benzenesulfonyl group - Aniline or substituted anilines - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Chloroalkene - Haloalkene - Vinyl halide - Vinyl chloride - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary amine - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound 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. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 380.639 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 3 |
| Complexity | 604 |
| Monoisotopic Mass | 378.902 |
| Exact Mass | 378.902 |
| XLogP | 1.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.5050 |
| Human Intestinal Absorption | HIA+ | 0.9832 |
| Caco-2 Permeability | Caco2- | 0.5631 |
| P-glycoprotein Substrate | Non-substrate | 0.9165 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8893 |
| Non-inhibitor | 0.9147 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9359 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5178 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7250 |
| CYP450 2D6 Substrate | Non-substrate | 0.8624 |
| CYP450 3A4 Substrate | Non-substrate | 0.7037 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9045 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9232 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9025 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8308 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6272 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9586 |
| Non-inhibitor | 0.9233 | |
| AMES Toxicity | Non AMES toxic | 0.6889 |
| Carcinogens | Non-carcinogens | 0.8037 |
| Fish Toxicity | High FHMT | 0.9622 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8340 |
| Honey Bee Toxicity | Low HBT | 0.7151 |
| Biodegradation | Not ready biodegradable | 0.9953 |
| Acute Oral Toxicity | III | 0.5366 |
| Carcinogenicity (Three-class) | Non-required | 0.6152 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1078 | LogS |
| Caco-2 Permeability | 0.5729 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1889 | LD50, mol/kg |
| Fish Toxicity | 1.4177 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4113 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Muscle Of Cattle | United States | 0.1ppm | |||
| Kidney Of Cattle | United States | 1.0ppm | |||
| Honey | Japan | 0.02ppm | |||
| Other Aquatic Animal | Japan | 0.02ppm | |||
| Crustaceans | Japan | 0.02ppm | |||
| Shelled Molluscas | Japan | 0.02ppm | |||
| Other Fish | Japan | 0.02ppm | |||
| Perciformes | Japan | 0.02ppm | |||
| Anguilliformes | Japan | 0.02ppm | |||
| Salmoniformes | Japan | 0.02ppm | |||
| Other Poultry,Eggs | Japan | 0.02ppm | |||
| Chicken,Eggs | Japan | 0.02ppm | |||
| Other Poultry Animals,Edible Offal | Japan | 0.02ppm | |||
| Chicken,Edible Offal | Japan | 0.02ppm | |||
| Other Poultry Animals,Kidney | Japan | 0.02ppm | |||
| Chicken,Kidney | Japan | 0.02ppm | |||
| Other Poultry Animals,Liver | Japan | 0.02ppm | |||
| Chicken,Liver | Japan | 0.02ppm | |||
| Other Poultry Animals,Fat | Japan | 0.02ppm | |||
| Chicken,Fat | Japan | 0.02ppm |