Standard Compound Records

Database Entry: cq_17973

2D-Structure

3D-Structure

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Basic Information

Name:iodoacetate
Synonyms:iodoacetate;2-iodoacetate;monoiodoacetate
Molecular Weight:184.94055
Formula:C2H2IO2-
CAS:
Isomeric SMILES:[H]C([H])(I)C([O-])=O
Canonical SMILES:
InChI:InChI=1/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1
Experimental Water Solubility:
Predicted Water Solubility:14.69 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.77 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|IODOACETATE|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O54644N_AN_AN_AN_A
2O11654N_AN_AN_AN_A
3I43733N_AN_AN_AN_A
4C2766,4,2,31112.5N_AN_AN_A
5C4657,1,522199.5N_AN_AN_A
6H227N_AN_A4.24N_AN_AN_A
7H327N_AN_A4.24N_AN_AN_A

Mass Spectra related

C12N14 Mass data:184.909947308
C13N14 Mass data:186.916656984
C12N15 Mass data:184.909947308
C13N15 Mass data:186.916656984

Miscellanea

Order_Status:DONE
Organism:eco; meta
Location:
Isomer:
Salt:
Data Source:biocyc
Similar Structure:
Comments: