Structure Database (LMSD)

Common Name
3,3-dichloro-propionic acid
Systematic Name
3,3-dichloro-propanoic acid
Synonyms
LM ID
LMFA01090067
Formula
C3H4O2Cl2
Exact Mass
Calculate m/z
141.958836
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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

String Representations

InChiKey (Click to copy)
HFPLCFMATPQWMD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C3H4Cl2O2/c4-2(5)1-3(6)7/h2H,1H2,(H,6,7)
SMILES (Click to copy)
C(CC(Cl)Cl)(=O)O

Other Databases

CHEBI ID
169873
PubChem CID
6857373

Calculated Physicochemical Properties

Heavy Atoms 7
Rings 0
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 105.82
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.55
Molar Refractivity 28.26

Admin

Created at
-
Updated at
27th Apr 2021