Structure database (LMSD)

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LM IDLMFA01090028
Common Name3S-bromobutanoic acid
Systematic Name3S-bromobutanoic acid
SynonymsButanoic acid, 3-bromo-, (S)-; (S)-(+)-3-Bromobutanoic acid; (S)-(+)-3-
Bromobutyric acid
Exact Mass
165.9629 (neutral)    Calculate m/z:
FormulaC4H7BrO2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHalogenated fatty acids [FA0109]
LIPIDAT ID2371
PubChem CID637089
InChIKeyHAIUIAZIUDPZIE-VKHMYHEASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C4H7BrO2/c1-3(5)2-4(6)7/h3H,2H2,1H3,(H,6,7)/t3-/m0/s1
SMILESC(C[C@@H](Br)C)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms7Rings0Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
111.98Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP1.53Molar
Refractivity
31.15