Dibromo-chloromethane

ID: ALA157093

Cas Number: 124-48-1

PubChem CID: 31296

Product Number: C196360, Order Now?

Max Phase: Preclinical

Molecular Formula: CHBr2Cl

Molecular Weight: 208.28

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Dibromo-Chloro-Methane | CHLORODIBROMOMETHANE|Dibromochloromethane|124-48-1|Methane, dibromochloro-|dibromo(chloro)methane|Monochlorodibromomethane|Chlorobromoform|CDBM|NCI-C55254|Dibromo-chloro-methane|Methane, chlorodibromo-|3T4AJR1H24|DTXSID1020300|CHEBI:34627|MFCD00000820|CCRIS 938|HSDB 2763|EINECS 204-704-0|BRN 1731046|UNII-3T4AJR1H24|Chlorodibromomethane; DBCM; Dibromomonochloromethane; Monochlorodibromomethane|CHClBr2|Dibromomonochloromethane|Dibromochloromethane, 98%|DibromochloromethaneShow More⌵

Canonical SMILES:  ClC(Br)Br

Standard InChI:  InChI=1S/CHBr2Cl/c2-1(3)4/h1H

Standard InChI Key:  GATVIKZLVQHOMN-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 Br  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:

   

   ALA157093

   Dibromochloromethane solution

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: 208.28

Molecular Weight (Monoisotopic): 205.8134

AlogP: 2.30

#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: 2.13

CX LogD: 2.13

Aromatic Rings: ┄

Heavy Atoms: 4

QED Weighted: 0.54

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. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. DrugMatrix,  [10.6019/CHEMBL3885881]

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• DrugMatrix