Orthosulfamuron
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Basic Info
| Common Name | Orthosulfamuron(F06313) |
| 2D Structure | |
| FRCD ID | F06313 |
| CAS Number | 213464-77-8 |
| PubChem CID | 11091168 |
| Formula | C16H20N6O6S |
| IUPAC Name | 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N,N-dimethylbenzamide |
| InChI Key | UCDPMNSCCRBWIC-UHFFFAOYSA-N |
| InChI | InChI=1S/C16H20N6O6S/c1-22(2)14(23)10-7-5-6-8-11(10)20-29(25,26)21-16(24)19-15-17-12(27-3)9-13(18-15)28-4/h5-9,20H,1-4H3,(H2,17,18,19,21,24) |
| Canonical SMILES | CN(C)C(=O)C1=CC=CC=C1NS(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC |
| Isomeric SMILES | CN(C)C(=O)C1=CC=CC=C1NS(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC |
| Synonyms |
213464-77-8
2-((N-((4,6-Dimethoxypyrimidin-2-yl)carbamoyl)sulfamoyl)amino)-N,N-dimethylbenzamide
Orthosulfamuron
RO0AIV9EYN
UNII-RO0AIV9EYN
Orthosulfamuron [ISO]
DSSTox_CID_14788
DSSTox_GSID_34788
SCHEMBL116126
CHEMBL3561054
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Sulfanilides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sulfanilides |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Sulfanilide - Benzamide - Benzoic acid or derivatives - Benzoyl - Alkyl aryl ether - Pyrimidine - Heteroaromatic compound - Organic sulfuric acid or derivatives - Vinylogous amide - Tertiary carboxylic acid amide - Carboxamide group - Carbonic acid derivative - Carboxylic acid derivative - Ether - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 424.432 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 7 |
| Complexity | 657 |
| Monoisotopic Mass | 424.117 |
| Exact Mass | 424.117 |
| XLogP | 1.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| 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+ | 0.5704 |
| Human Intestinal Absorption | HIA+ | 0.9294 |
| Caco-2 Permeability | Caco2- | 0.5638 |
| P-glycoprotein Substrate | Non-substrate | 0.6484 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6138 |
| Non-inhibitor | 0.9720 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9190 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6593 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6172 |
| CYP450 2D6 Substrate | Non-substrate | 0.8420 |
| CYP450 3A4 Substrate | Non-substrate | 0.5978 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7390 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7770 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9193 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8344 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8322 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8336 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9585 |
| Inhibitor | 0.5213 | |
| AMES Toxicity | Non AMES toxic | 0.6682 |
| Carcinogens | Non-carcinogens | 0.6981 |
| Fish Toxicity | High FHMT | 0.8177 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8521 |
| Honey Bee Toxicity | Low HBT | 0.8167 |
| Biodegradation | Not ready biodegradable | 0.9935 |
| Acute Oral Toxicity | III | 0.6781 |
| Carcinogenicity (Three-class) | Non-required | 0.6055 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3817 | LogS |
| Caco-2 Permeability | 0.8975 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2639 | LD50, mol/kg |
| Fish Toxicity | 1.6135 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5050 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Plums (American plums, Beach plums, Cherry plums /myrabolans, Chickasaw plums, Chinese jujubes/red dates/Chinese dates, Damsons/ bullaces, Gages/greengages/Reine Claudes, Japanese plums, Klamath pl... | 0140040 | European Union | 0.01* | 01/09/2008 | |
| Pine nut kernels (Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels ... | 0120090 | European Union | 0.01* | 01/09/2008 | |
| Stone fruits | 0140000 | European Union | 0.01* | 01/09/2008 | |
| Apricots (Japanese apricots/Umes, Nectacots,) | 0140010 | European Union | 0.01* | 01/09/2008 | |
| Blueberries (Aronia berries/chokeberries (black, purple and red), Aronia berries/chokeberries (black, purple and red), Aronia berries/chokeberries (black, purple and red), Bearberries, Bilberries/E... | 0154010 | European Union | 0.01* | 01/09/2008 | |
| Bananas (Cavendishes/grand nains, Cavendishes/grand nains, Cavendishes/grand nains, Dwarf bananas/lady fingers bananas, Plantains, Plantains, Plantains,) | 0163020 | European Union | 0.01* | 01/09/2008 | |
| Cherimoyas (Elephant apples, Ilamas, Mammey sapotes, Marmeladedos, Pulasans, Rambutans/hairy litchis, Sapodillas, Sweetsops/sugar apples, Wild sweetsops/custard apples,) | 0163060 | European Union | 0.01* | 01/09/2008 | |
| Others (2) | 0140990 | European Union | 0.01* | 01/09/2008 | |
| Berries and small fruits | 0150000 | European Union | 0.01* | 01/09/2008 | |
| (a) grapes | 0151000 | European Union | 0.01* | 01/09/2008 | |
| Cherries (sweet) (Black cherries, Capulins, Chokecherries, Cornelian cherries/European corniols, Nanking cherries, Sour cherries/morello cherries,) | 0140020 | European Union | 0.01* | 01/09/2008 | |
| FRUITS, FRESH or FROZEN; TREE NUTS | 0100000 | European Union | 0.01* | 01/09/2008 | |
| Citrus fruits | 0110000 | European Union | 0.01* | 01/09/2008 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 01/09/2008 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.01* | 01/09/2008 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 01/09/2008 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 01/09/2008 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.01* | 01/09/2008 | |
| Others (2) | 0110990 | European Union | 0.01* | 01/09/2008 | |
| Tree nuts | 0120000 | European Union | 0.01* | 01/09/2008 |