Services
Research
Training
Industry
About us
ChEBI
Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
Advanced
Home
Advanced Search
Browse
Documentation
Download
Tools
About ChEBI
Submit
Contact us
DiNA
Statistics
Entity of the Month
Periodic Table
Ontology
Train online
User Manual
Annotation Manual
Developer Manual
FAQ's
BiNChE
libChEBI
Web Services
ChEBI
> Main
CHEBI:36386 - dichloroacetic acid
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
dichloroacetic acid
ChEBI ID
CHEBI:36386
Definition
An organochlorine compound comprising acetic acid carrying two chloro substituents at the 2-position. It occurs in nature in seaweed,
Asparagopsis taxiformis
.
Stars
This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs
CHEBI:23695, CHEBI:4502, CHEBI:49918
Supplier Information
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
more structures >>
Molfile
expand
Wikipedia
License
Read full article at Wikipedia
Formula
C2H2Cl2O2
Net Charge
0
Average Mass
128.94148
Monoisotopic Mass
127.94318
InChI
InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)
InChIKey
JXTHNDFMNIQAHM-UHFFFAOYSA-N
SMILES
OC(=O)C(Cl)Cl
Roles Classification
Chemical Role
(s):
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
Biological Role
(s):
marine metabolite
Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.
Application
(s):
astringent
A compound that causes the contraction of body tissues, typically used to reduce bleeding from minor abrasions.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
dichloroacetic acid (
CHEBI:36386
)
has functional parent
acetic acid (
CHEBI:15366
)
dichloroacetic acid (
CHEBI:36386
)
has role
astringent (
CHEBI:74783
)
dichloroacetic acid (
CHEBI:36386
)
has role
marine metabolite (
CHEBI:76507
)
dichloroacetic acid (
CHEBI:36386
)
is a
monocarboxylic acid (
CHEBI:25384
)
dichloroacetic acid (
CHEBI:36386
)
is a
organochlorine compound (
CHEBI:36683
)
dichloroacetic acid (
CHEBI:36386
)
is conjugate acid of
dichloroacetate (
CHEBI:28240
)
Incoming
dichloroacetyl chloride (
CHEBI:34688
)
has functional parent
dichloroacetic acid (
CHEBI:36386
)
florfenicol (
CHEBI:87185
)
has functional parent
dichloroacetic acid (
CHEBI:36386
)
WIN 18446 (
CHEBI:90441
)
has functional parent
dichloroacetic acid (
CHEBI:36386
)
dichloroacetate (
CHEBI:28240
)
is conjugate base of
dichloroacetic acid (
CHEBI:36386
)
IUPAC Name
dichloroacetic acid
Synonyms
Sources
2,2-dichloroacetic acid
ChemIDplus
bichloracetic acid
NIST Chemistry WebBook
dichloracetic acid
NIST Chemistry WebBook
Dichloressigsäure
ChEBI
DICHLORO-ACETIC ACID
PDBeChem
Dichloroacetate
KEGG COMPOUND
Manual Xrefs
Databases
862
DrugCentral
C11149
KEGG COMPOUND
CPD-9674
MetaCyc
DB08809
DrugBank
Dichloroacetic_acid
Wikipedia
LSM-5314
LINCS
TF4
PDBeChem
View more database links
Registry Numbers
Types
Sources
1098596
Beilstein Registry Number
ChemIDplus
1098596
Reaxys Registry Number
Reaxys
2477
Gmelin Registry Number
Gmelin
79-43-6
CAS Registry Number
KEGG COMPOUND
79-43-6
CAS Registry Number
ChemIDplus
79-43-6
CAS Registry Number
NIST Chemistry WebBook
Citation
Type
Source
24112699
PubMed citation
Europe PMC
Last Modified
22 February 2017