Standard Compound Records

Database Entry: cq_07807

2D-Structure

3D-Structure

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Basic Information

Name:Dichloroacetate
Synonyms:Dichloroacetate;13425-80-4;79-43-6;ACETIC ACID, DICHLORO-, ION(1-);BRN 3903873;Dichloracetate;Dichloroacetate ion;Dichloroacetic acid ion(1-);2,2-dichloroacetate;2,2-dichloroethanoate
Molecular Weight:127.93414
Formula:C2HCl2O2-
CAS:13425-80-4;79-43-6
Isomeric SMILES:C(C(=O)[O-])(Cl)Cl
Canonical SMILES:C(C(=O)[O-])(Cl)Cl
InChI:InChI=1/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1
Experimental Water Solubility:1E+006 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:28.64 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.92 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.91 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C11149
PubChem SID:168734
PubChem CID:25975
ChemIDplus:013425804
CHEBI:36386
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0012|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3766,3,4,21176.0N_AN_AN_A
2C4657,5,122186.5N_AN_AN_A
3O54655N_AN_AN_AN_A
4O11665N_AN_AN_AN_A
5Cl33733N_AN_AN_AN_A
6Cl43743N_AN_AN_AN_A
7H227N_AN_A6.32N_AN_AN_A

Mass Spectra related

C12N14 Mass data:126.935359696
C13N14 Mass data:128.942069372
C12N15 Mass data:126.935359696
C13N15 Mass data:128.942069372

Miscellanea

Order_Status:DONE
Organism:ko; map
Location:
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:|cq_15674|
Comments: