Tetrabromocatechol

Details

• Internal ID: 4092371b-ffa8-44f1-8d1d-be7556b30ff3
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: 3,4,5,6-tetrabromobenzene-1,2-diol
• SMILES (Canonical): C1(=C(C(=C(C(=C1Br)Br)Br)Br)O)O
• SMILES (Isomeric): C1(=C(C(=C(C(=C1Br)Br)Br)Br)O)O
• InChI: InChI=1S/C6H2Br4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H
• InChI Key: OAUWOBSDSJNJQP-UHFFFAOYSA-N
• Popularity: 33 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₂Br₄O₂
• Molecular Weight: 425.69 g/mol
• Exact Mass: 425.67473 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.00

Synonyms

• 488-47-1
• Tetrabromopyrocatechol
• Pyrocatechol, tetrabromo-
• 3,4,5,6-tetrabromobenzene-1,2-diol
• 1,2-Benzenediol, 3,4,5,6-tetrabromo-
• 3,4,5,6-Tetrabromocatechol
• N642CPH23M
• NSC-36929
• 1, 3,4,5,6-tetrabromo-
• EINECS 207-678-9
• NSC 36929
• BRN 2051548
• UNII-N642CPH23M
• NSC36929
• Tetrabromocatechol, 96%
• 4-06-00-05624 (Beilstein Handbook Reference)
• SCHEMBL985158
• CHEMBL506166
• DTXSID9060073
• OAUWOBSDSJNJQP-UHFFFAOYSA-N
• NSC66414
• BDBM50386168
• MFCD00002189
• NSC-66414
• 3,4,5,6-Tetrabromo-1,2-benzenediol
• 3,4,5,6-Tetrabromo-1,2-benzenediol #
• CS-0206808
• FT-0614121
• T-1790
• Q2406707

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.53%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 61127
• LOTUS: LTS0072843
• wikiData: Q2406707