Structure Database (LMSD)

Common Name
Ethyl 2-Bromo-2-iodoacetate
Systematic Name
Ethyl 2-Bromo-2-iodoethanoate
Synonyms
LM ID
LMFA01090144
Formula
C4H6BrIO2
Exact Mass
Calculate m/z
291.859593
Status
Active
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)
CVMRTPHUCUFKLQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C4H6BrIO2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3
SMILES (Click to copy)
C(C(I)Br)(=O)OCC

Other Databases

CHEBI ID
191922
PubChem CID
56935839

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 137.26
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.28
Molar Refractivity 44.37

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Updated at
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