Structure Database (LMSD)

Common Name
2-Bromo-2-chloroacetic acid
Systematic Name
2-Bromo-2-chloroethanoic acid
Synonyms
LM ID
LMFA01090146
Status
Active
Exact Mass
Calculate m/z
171.892669
Formula
C2H2BrClO2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Halogenated fatty acids [FA0109]

String Representations

InChiKey (Click to copy)
GEHJBWKLJVFKPS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C2H2BrClO2/c3-1(4)2(5)6/h1H,(H,5,6)
SMILES (Click to copy)
C(C(Br)Cl)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Asparagopsis taxiformis (#260499)
Florideophyceae (#2806)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

Other Databases

KEGG ID
C19212
CHEBI ID
64206
PubChem CID
542762

Calculated Physicochemical Properties

Heavy Atoms 6
Rings 0
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 92.59
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.32
Molar Refractivity 26.72

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Updated at
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