Aramite
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Basic Info
| Common Name | Aramite(F06035) |
| 2D Structure | |
| FRCD ID | F06035 |
| CAS Number | 140-57-8 |
| PubChem CID | 8809 |
| Formula | C15H23ClO4S |
| IUPAC Name | 1-(4-tert-butylphenoxy)propan-2-yl 2-chloroethyl sulfite |
| InChI Key | YKFRAOGHWKADFJ-UHFFFAOYSA-N |
| InChI | InChI=1S/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3 |
| Canonical SMILES | CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl |
| Isomeric SMILES | CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl |
| Synonyms |
Ortho-Mite
ARAMITE
Niagaramite
Aracide
Acaracide
Aratron
Aramit
140-57-8
Compound 88R
Aramite-15W
|
| Classifies |
Veterinary Drug
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylpropanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylpropane - Phenoxy compound - Phenol ether - Alkyl aryl ether - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 334.855 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 9 |
| Complexity | 311 |
| Monoisotopic Mass | 334.101 |
| Exact Mass | 334.101 |
| XLogP | 4.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9392 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.5676 |
| P-glycoprotein Substrate | Non-substrate | 0.7099 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6027 |
| Non-inhibitor | 0.9485 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8555 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6077 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8245 |
| CYP450 2D6 Substrate | Non-substrate | 0.8053 |
| CYP450 3A4 Substrate | Substrate | 0.6522 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7161 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7741 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9008 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6804 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8987 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7085 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5765 |
| Non-inhibitor | 0.7460 | |
| AMES Toxicity | Non AMES toxic | 0.5120 |
| Carcinogens | Carcinogens | 0.7692 |
| Fish Toxicity | High FHMT | 0.8413 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9629 |
| Honey Bee Toxicity | High HBT | 0.8769 |
| Biodegradation | Not ready biodegradable | 0.9221 |
| Acute Oral Toxicity | III | 0.7720 |
| Carcinogenicity (Three-class) | Warning | 0.5232 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8820 | LogS |
| Caco-2 Permeability | 0.8814 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9653 | LD50, mol/kg |
| Fish Toxicity | 0.8635 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6761 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| 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 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.01* | 01/09/2008 | |
| Brazil nuts | 0120020 | European Union | 0.01* | 01/09/2008 | |
| Cashew nuts | 0120030 | European Union | 0.01* | 01/09/2008 | |
| Chestnuts | 0120040 | European Union | 0.01* | 01/09/2008 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.01* | 01/09/2008 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.01* | 01/09/2008 | |
| Macadamias | 0120070 | European Union | 0.01* | 01/09/2008 | |
| Pecans (Hickory nuts,) | 0120080 | European Union | 0.01* | 01/09/2008 | |
| Pistachios | 0120100 | European Union | 0.01* | 01/09/2008 | |
| Walnuts | 0120110 | European Union | 0.01* | 01/09/2008 | |
| Others (2) | 0120990 | European Union | 0.01* | 01/09/2008 |