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tribromoacetic acid - Compound Summary (CID 6415)


Drug and Chemical Information: (Total:1)         

Safety and Toxicology

CCRIS - Carcinogenicity, tumor promotion, tumor inhibition, and mutagenicity tests

EINECS - European Inventory of Existing Commercial Chemical Substances

TOXLINE - Citations to the toxicological literature

NTP DBS - Toxicological assay results


Literature

Literature Keyword Mining Tool



BioActivity Results:
Tested in BioAssays: All: 1   Active: 1   
BioActivity Summary: This Compound   with Similar Compounds

AID: 1201 Source: EPA DSSTox
DSSTox (DBPCAN) EPA Water Disinfection By-Products with Carcinogenicity Estimates


Depositor-Supplied Synonyms: (Total: 11)
Display: Next 1 | All | Sort:
Tribromoacetic acid
Tribromacetic acid
sNplJqbKDvIdTaeTp@
Acetic acid, tribromo-
T48208_ALDRICH
442819_SUPELCO
CCRIS 7887
90720_FLUKA
EINECS 200-919-9
LS-1681


Properties Computed from Structure:
Molecular Weight296.74014 [g/mol]
Molecular FormulaC2HBr3O2
XLogP3-AA2.2
H-Bond Donor1
H-Bond Acceptor2
Rotatable Bond Count0
Exact Mass295.75062
MonoIsotopic Mass293.752667
Topological Polar Surface Area37.3
Heavy Atom Count7
Formal Charge0
Complexity83.4
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 2,2,2-tribromoacetic acid
Canonical SMILES: C(=O)(C(Br)(Br)Br)O
InChI: InChI=1S/C2HBr3O2/c3-2(4,5)1(6)7/h(H,6,7)
InChIKey: QIONYIKHPASLHO-UHFFFAOYSA-N


Compound Information:
CID 6415   
Create Date: 2005-03-27


Similar Compounds: 2 Links
Similar Conformers: 198 Links    View Conformers


Substance Information:
Substances:
    All: 45 Links
    Same structure: 14 Links
    Mixture: 31 Links

Category: [for same structure substances]
Biological Properties: 2 Links
   DiscoveryGate ( 1 )
SID 8154080 - External ID: 6415
   LeadScope ( 1 )
SID 49855802 - External ID: LS-1681

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 14825074 - External ID: 00072984

Physical Properties: 3 Links
   ChemExper Chemical Directory ( 1 )
SID 3134718 - External ID: sNplJqbKDvIdTaeTp@
   NIST ( 1 )
SID 10433461 - External ID: 2207313352
   NIST Chemistry WebBook ( 1 )
SID 10535012 - External ID: 2207313352

Substance Vendors: 6 Links
   ChemExper Chemical Directory ( 1 )
SID 3134718 - External ID: sNplJqbKDvIdTaeTp@
   ChemSpider ( 2 )
SID 32790417 - External ID: 14226053
SID 29225401 - External ID: 6175
   Sigma-Aldrich ( 3 )
SID 24867683 - External ID: 442819_SUPELCO
SID 24889401 - External ID: 90720_FLUKA
SID 24900230 - External ID: T48208_ALDRICH

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID 5582019 - External ID: 3969364

Toxicology: 2 Links
   EPA DSSTox ( 2 )
SID 48414860 - External ID: 21668
SID 48424211 - External ID: 32198
     

2D

3D
Compound ID6415
Molecular Weight296.74014 [g/mol]
Molecular FormulaC2HBr3O2
XLogP3-AA2.2
H-Bond Donor1
H-Bond Acceptor2


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