Bromochloromethane
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Basic Info
| Common Name | Bromochloromethane(F05689) |
| 2D Structure | |
| FRCD ID | F05689 |
| CAS Number | 74-97-5 |
| PubChem CID | 6333 |
| Formula | CH2BrCl |
| IUPAC Name | bromo(chloro)methane |
| InChI Key | JPOXNPPZZKNXOV-UHFFFAOYSA-N |
| InChI | InChI=1S/CH2BrCl/c2-1-3/h1H2 |
| Canonical SMILES | C(Cl)Br |
| Isomeric SMILES | C(Cl)Br |
| Synonyms |
Methylene chlorobromide
Bromochloromethane
74-97-5
CHLOROBROMOMETHANE
Methane, bromochloro-
bromo(chloro)methane
Halon 1011
Chloromethyl bromide
Fluorocarbon 1011
Monochloromonobromomethane
|
| Classifies |
Pollutant
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organohalogen compounds |
| Class | Alkyl halides |
| Subclass | Halomethanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Halomethanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Halomethane - Hydrocarbon derivative - Organochloride - Organobromide - Alkyl chloride - Alkyl bromide - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as halomethanes. These are organic compounds in which at least one of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 129.381 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Complexity | 4.8 |
| Monoisotopic Mass | 127.903 |
| Exact Mass | 127.903 |
| XLogP | 1.7 |
| Formal Charge | 0 |
| Heavy Atom Count | 3 |
| 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+ | 0.9761 |
| Human Intestinal Absorption | HIA+ | 0.9953 |
| Caco-2 Permeability | Caco2+ | 0.6845 |
| P-glycoprotein Substrate | Non-substrate | 0.9042 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9750 |
| Non-inhibitor | 0.9413 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8553 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4522 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8455 |
| CYP450 2D6 Substrate | Non-substrate | 0.6599 |
| CYP450 3A4 Substrate | Non-substrate | 0.7242 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5800 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7717 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9309 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6703 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8985 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7887 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9254 |
| Non-inhibitor | 0.9613 | |
| AMES Toxicity | AMES toxic | 0.9206 |
| Carcinogens | Carcinogens | 0.8197 |
| Fish Toxicity | Low FHMT | 0.5939 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9905 |
| Honey Bee Toxicity | High HBT | 0.8349 |
| Biodegradation | Not ready biodegradable | 0.7807 |
| Acute Oral Toxicity | III | 0.7872 |
| Carcinogenicity (Three-class) | Warning | 0.5229 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9527 | LogS |
| Caco-2 Permeability | 1.5897 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1698 | LD50, mol/kg |
| Fish Toxicity | 1.7870 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3084 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Cattle,Edible Offal | Japan | 0.02ppm | |||
| Cattle,Kidney | Japan | 0.02ppm | |||
| Cattle,Liver | Japan | 0.02ppm | |||
| Cattle,Fat | Japan | 0.02ppm | |||
| Cattle,Muscle | Japan | 0.02ppm |