Thiodicarb
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Basic Info
| Common Name | Thiodicarb(F04034) |
| 2D Structure | |
| Description | Thiodicarb is a carbamate pesticide. Carbamate pesticides are derived from carbamic acid and kill insects in a similar fashion as organophosphate insecticides. They are widely used in homes, gardens and agriculture. The first carbamate, carbaryl, was introduced in 1956 and more of it has been used throughout the world than all other carbamates combined. Because of carbaryl's relatively low mammalian oral and dermal toxicity and broad control spectrum, it has had wide use in lawn and garden settings. Most of the carbamates are extremely toxic to Hymenoptera, and precautions must be taken to avoid exposure to foraging bees or parasitic wasps. Some of the carbamates are translocated within plants, making them an effective systemic treatment. (L795) |
| FRCD ID | F04034 |
| CAS Number | 59669-26-0 |
| PubChem CID | 9601227 |
| Formula | C10H18N4O4S3 |
| IUPAC Name | methyl (1E)-N-[methyl-[methyl-[(E)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxyethanimidothioate |
| InChI Key | XDOTVMNBCQVZKG-MKICQXMISA-N |
| InChI | InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3/b11-7+,12-8+ |
| Canonical SMILES | CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC |
| Isomeric SMILES | C/C(=N\OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/SC |
| Synonyms |
Dimethyl N,N'-[thiobis[(methylimino)carbonyloxy]]bis(thioimidoacetate)
Dicarbasulf
THIODICARB
Larvin
59669-26-0
Bismethomyl thioether
UC 51762
C10H18N4O4S3
methyl (1E)-N-[methyl-[methyl-[(E)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxyethanimidothioate
DSSTox_CID_12578
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic acids and derivatives |
| Class | Organic carbonic acids and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organic carbonic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Carbonic acid derivative - Sulfenyl compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organic carbonic acids and derivatives. These are compounds comprising the organic carbonic acid or a derivative thereof. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 354.458 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 8 |
| Complexity | 393 |
| Monoisotopic Mass | 354.049 |
| Exact Mass | 354.049 |
| XLogP | 1.7 |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7004 |
| Human Intestinal Absorption | HIA+ | 0.7273 |
| Caco-2 Permeability | Caco2- | 0.5576 |
| P-glycoprotein Substrate | Non-substrate | 0.8570 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8158 |
| Non-inhibitor | 0.9091 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9546 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7265 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6195 |
| CYP450 2D6 Substrate | Non-substrate | 0.8435 |
| CYP450 3A4 Substrate | Non-substrate | 0.6347 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7038 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7220 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9090 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6504 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9512 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9529 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9817 |
| Non-inhibitor | 0.9453 | |
| AMES Toxicity | AMES toxic | 0.6682 |
| Carcinogens | Non-carcinogens | 0.5253 |
| Fish Toxicity | High FHMT | 0.9335 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5263 |
| Honey Bee Toxicity | High HBT | 0.7628 |
| Biodegradation | Not ready biodegradable | 0.8824 |
| Acute Oral Toxicity | II | 0.8113 |
| Carcinogenicity (Three-class) | Non-required | 0.5426 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4901 | LogS |
| Caco-2 Permeability | 0.7736 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.6988 | LD50, mol/kg |
| Fish Toxicity | 0.7022 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1533 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Others (2) | 0130990 | European Union | 0.01* | 07/05/2017 | |
| FRUITS, FRESH or FROZEN; TREE NUTS | 0100000 | European Union | 0.01* | 07/05/2017 | |
| Citrus fruits | 0110000 | European Union | 0.01* | 07/05/2017 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 07/05/2017 | |
| 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* | 07/05/2017 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 07/05/2017 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 07/05/2017 | |
| 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* | 07/05/2017 | |
| Others (2) | 0110990 | European Union | 0.01* | 07/05/2017 | |
| Tree nuts | 0120000 | European Union | 0.01* | 07/05/2017 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.01* | 07/05/2017 | |
| Brazil nuts | 0120020 | European Union | 0.01* | 07/05/2017 | |
| Cashew nuts | 0120030 | European Union | 0.01* | 07/05/2017 | |
| Chestnuts | 0120040 | European Union | 0.01* | 07/05/2017 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.01* | 07/05/2017 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.01* | 07/05/2017 | |
| Macadamias | 0120070 | European Union | 0.01* | 07/05/2017 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.01* | 07/05/2017 | |
| Jambuls/jambolans (Acerolas/Barbados cherries, Arbutus berries, Camu camus, Carandas, Coco plums, Grumichamas/Brazil cherries, Hog plums/yellow mombins, Java apples, Otaheite gooseberries, Sea grap... | 0161070 | European Union | 0.01* | 07/05/2017 | |
| Pistachios | 0120100 | European Union | 0.01* | 07/05/2017 |