Bromo-dichloromethane

ID: ALA346231

Cas Number: 75-27-4

PubChem CID: 6359

Product Number: B299288, Order Now?

Max Phase: Preclinical

Molecular Formula: CHBrCl2

Molecular Weight: 163.83

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Bromo-Dichloro-Methane | Bromodichloromethane | BROMODICHLOROMETHANE|75-27-4|Dichlorobromomethane|Methane, bromodichloro-|bromo(dichloro)methane|Dichloromonobromomethane|Monobromodichloromethane|BDCM|CHBrCl2|NCI-C55243|NSC 8018|Bromo-Dichloro-Methane|7LN464CH2O|DTXSID1020198|Bromodichloromethane (stabilized with Ethanol)|CHEBI:34591|NSC-8018|Bromodichloromethane 100 microg/mL in Methanol|Bromodichlormethane|CCRIS 819|HSDB 4160|EINECS 200-856-7|BRN 1697005|UNII-7LN464CH2O|AI3-18134|BromodichoromeShow More⌵

Canonical SMILES:  ClC(Cl)Br

Standard InChI:  InChI=1S/CHBrCl2/c2-1(3)4/h1H

Standard InChI Key:  FMWLUWPQPKEARP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
    2.8875   -3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -4.2417    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4042   -4.2417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.3417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA346231

   Bromodichloromethane (containing stabilizer ethanol)

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 163.83

Molecular Weight (Monoisotopic): 161.8639

AlogP: 2.14

#Rotatable Bonds: ┄

Polar Surface Area: 0.00

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.98

CX LogD: 1.98

Aromatic Rings: ┄

Heavy Atoms: 4

QED Weighted: 0.48

Np Likeness Score: 0.00

References

1. Benigni R, Cotta-Ramusino M, Giorgi F, Gallo G..  (1995)  Molecular similarity matrices and quantitative structure-activity relationships: a case study with methodological implications.,  38  (4): [PMID:7861411] [10.1021/jm00004a009]

2. Wang YH, Li Y, Li YH, Yang SL, Yang L..  (2005)  Modeling K(m) values using electrotopological state: substrates for cytochrome P450 3A4-mediated metabolism.,  15  (18): [PMID:15990295] [10.1016/j.bmcl.2005.06.015]

3. Massarelli I, Imbriani M, Coi A, Saraceno M, Carli N, Bianucci AM..  (2009)  Development of QSAR models for predicting hepatocarcinogenic toxicity of chemicals.,  44  (9): [PMID:19272677] [10.1016/j.ejmech.2009.02.014]

4. PubChem BioAssay data set, 

5. DrugMatrix,  [10.6019/CHEMBL3885881]

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• DrugMatrix