Structure Database (LMSD)

Common Name
Dichloroacetic acid
Systematic Name
2,2-dichloroacetic acid
Synonyms
LM ID
LMFA01090070
Status
Active
Exact Mass
Calculate m/z
127.943186
Formula



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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

String Representations

InChiKey (Click to copy)
JXTHNDFMNIQAHM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)
SMILES (Click to copy)
C(C(Cl)Cl)(=O)O

References

Reference
Natural halogenated fatty acids: their analogues and derivatives
Valery M Dembitsky and Morris Srebnik
Progress in Lipid Research,41(4), 315-367 (2002)

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
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 6
Rings 0
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 88.52
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.16
Molar Refractivity 23.64

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Updated at
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