Standard Compound Records

Database Entry: cq_12081

2D-Structure

3D-Structure

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Basic Information

Name:2,3,5-TRIIODOBENZOIC ACID
Synonyms:2,3,5-TRIIODOBENZOIC ACID;2,3,5-triiodobenzoic acid
Molecular Weight:499.81093
Formula:C7H3I3O2
CAS:
Isomeric SMILES:c1c(cc(c(c1C(=O)O)I)I)I
Canonical SMILES:OC(=O)c1cc(I)cc(I)c1I
InChI:InChI=1/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)
Experimental Water Solubility:
Predicted Water Solubility:
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|B3I|
MetaCyc ID:
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
1C4131312,14,666105.0N_AN_AN_A
2C4121213,9,555109.5N_AN_AN_A
3C4111110,9,43394.7N_AN_AN_A
4C3101011,14,311138.0N_AN_AN_A
5C415157,8,1477169.5N_AN_AN_A
6O77151111N_AN_AN_AN_A
7O8815,11211N_AN_AN_AN_A
8C4141413,10,1544138.0N_AN_AN_A
9C39912,11,222150.5N_AN_AN_A
10I66131010N_AN_AN_AN_A
11I551299N_AN_AN_AN_A
12I441188N_AN_AN_AN_A
13H3310N_AN_A8.27N_AN_AN_A
14H118N_AN_A12.8N_AN_AN_A
15H229N_AN_A8.13N_AN_AN_A

Mass Spectra related

C12N14 Mass data:499.72670834
C13N14 Mass data:506.750192205
C12N15 Mass data:499.72670834
C13N15 Mass data:506.750192205

Miscellanea

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