Tribromo-methane

ID: ALA345248

Cas Number: 75-25-2

PubChem CID: 5558

Product Number: T108556, Order Now?

Max Phase: Unknown

Molecular Formula: CHBr3

Molecular Weight: 252.73

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Bromoform | Bromoform|tribromomethane|75-25-2|Methane, tribromo-|Tribrommethan|Methenyl tribromide|Methyl tribromide|Tribrommethaan|Tribromometan|Bromoforme|Bromoformio|CHBr3|RCRA waste number U225|NCI-C55130|NSC 8019|TUT9J99IMU|BROMOFORM (13C)|DTXSID1021374|CHEBI:38682|NSC-8019|MFCD00000128|4471-18-5|Bromoforme [French]|Bromoformio [Italian]|Tribrommethaan [Dutch]|Tribrommethan [German]|Tribromometan [Italian]|CCRIS 98|Bromoform [USP]|MBR|HSDB 2517|EINECS 200-854-6|UNII-TUT9J99IMU|UN2515|RCRA wShow More⌵

Canonical SMILES:  BrC(Br)Br

Standard InChI:  InChI=1S/CHBr3/c2-1(3)4/h1H

Standard InChI Key:  DIKBFYAXUHHXCS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    0.4208    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 Br  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:

   

   ALA345248

   Tribromomethane

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: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 252.73

Molecular Weight (Monoisotopic): 249.7628

AlogP: 2.45

#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: 2.28

CX LogD: 2.28

Aromatic Rings: ┄

Heavy Atoms: 4

QED Weighted: 0.58

Np Likeness Score: 0.08

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. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names