Standard Compound Records

Database Entry: cq_13165

2D-Structure

3D-Structure

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Basic Information

Name:IODOETHANE
Synonyms:IODOETHANE;iodoethane;ethyl iodide
Molecular Weight:155.96557
Formula:C2H5I
CAS:
Isomeric SMILES:CCI
Canonical SMILES:CCI
InChI:InChI=1/C2H5I/c1-2-3/h2H2,1H3
Experimental Water Solubility:
Predicted Water Solubility:0.03 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.38 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|ETI|
MetaCyc ID:|IODOETHANE|
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
1C2857,6,4,522-1.2N_AN_AN_A
2C1748,1,2,31120.5N_AN_AN_A
3I63833N_AN_AN_AN_A
4H428N_AN_A3.17N_AN_AN_A
5H528N_AN_A3.17N_AN_AN_A
6H117N_AN_A1.88N_AN_AN_A
7H217N_AN_A1.88N_AN_AN_A
8H317N_AN_A1.88N_AN_AN_A

Mass Spectra related

C12N14 Mass data:155.943593161
C13N14 Mass data:157.950302836
C12N15 Mass data:155.943593161
C13N15 Mass data:157.950302836

Miscellanea

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