Bromofenofos
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Basic Info
| Common Name | Bromofenofos(F05644) |
| 2D Structure | |
| FRCD ID | F05644 |
| CAS Number | 21466-07-9 |
| PubChem CID | 30652 |
| Formula | C12H7Br4O5P |
| IUPAC Name | [2,4-dibromo-6-(3,5-dibromo-2-hydroxyphenyl)phenyl] dihydrogen phosphate |
| InChI Key | MMYHZEDBTMXYAF-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H7Br4O5P/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)21-22(18,19)20/h1-4,17H,(H2,18,19,20) |
| Canonical SMILES | C1=C(C=C(C(=C1Br)O)C2=CC(=CC(=C2OP(=O)(O)O)Br)Br)Br |
| Isomeric SMILES | C1=C(C=C(C(=C1Br)O)C2=CC(=CC(=C2OP(=O)(O)O)Br)Br)Br |
| Synonyms |
TCMDC-131736
Bromofenofos
Bromfenofos
Bromfenphos
Acedist
Bromofenofos [INN]
21466-07-9
UNII-XTH861Q3CR
Bromofenofosum [INN-Latin]
XTH861Q3CR
|
| Classifies |
Predicted: Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Biphenyls and derivatives |
| Intermediate Tree Nodes | Brominated biphenyls |
| Direct Parent | Polybrominated biphenyls |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Polybrominated biphenyl - Phenyl phosphate - Aryl phosphate - Aryl phosphomonoester - Phenoxy compound - 4-bromophenol - 4-halophenol - 2-halophenol - 2-bromophenol - Bromobenzene - Phenol - Halobenzene - Aryl bromide - Aryl halide - Phosphoric acid ester - Organic phosphoric acid derivative - Organic oxygen compound - Organohalogen compound - Organobromide - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as polybrominated biphenyls. These are organic aromatic compounds containing a biphenyl moiety, which is substituted at two or more ring positions by a bromine atom. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 581.773 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Complexity | 436 |
| Monoisotopic Mass | 577.676 |
| Exact Mass | 581.672 |
| XLogP | 4.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| 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+ | 0.8966 |
| Human Intestinal Absorption | HIA+ | 0.8410 |
| Caco-2 Permeability | Caco2- | 0.5174 |
| P-glycoprotein Substrate | Non-substrate | 0.7072 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7769 |
| Non-inhibitor | 0.9275 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8933 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8946 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7568 |
| CYP450 2D6 Substrate | Non-substrate | 0.8263 |
| CYP450 3A4 Substrate | Non-substrate | 0.5640 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5130 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5062 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8909 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5277 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8799 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6178 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8952 |
| Non-inhibitor | 0.7196 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.6747 |
| Fish Toxicity | High FHMT | 0.9948 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9973 |
| Honey Bee Toxicity | High HBT | 0.7853 |
| Biodegradation | Not ready biodegradable | 0.9897 |
| Acute Oral Toxicity | II | 0.7124 |
| Carcinogenicity (Three-class) | Non-required | 0.4633 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.6319 | LogS |
| Caco-2 Permeability | -0.0991 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.5805 | LD50, mol/kg |
| Fish Toxicity | 0.3394 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.6807 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Cattle,Edible Offal | Japan | 0.01ppm | |||
| Cattle,Kidney | Japan | 0.01ppm | |||
| Cattle,Liver | Japan | 0.01ppm | |||
| Cattle,Fat | Japan | 0.01ppm | |||
| Cattle,Muscle | Japan | 0.01ppm |