Dibromothymoquinone
Basic information
- CAS
29096-93-3- Standard SMILES
CC1=C(Br)C(=O)C(C(C)C)=C(Br)C1=O- InChIKey
GHHZELQYJPWSMG-UHFFFAOYSA-N- Molecular formula
- C10H10Br2O2
- Average molar mass
- 321.99 g/mol
- Monoisotopic mass
- 319.90475
Overview
Dibromothymoquinone is a member of 1,4-benzoquinones. It has a role as a cytochrome-b6f complex inhibitor.
Names & identifiers
- Preferred name
- Dibromothymoquinone
- IUPAC
- 2,5-dibromo-3-methyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione
- English name
- 2,5-Dibromo-3-isopropyl-6-methylbenzoquinone
- Molecular formula
- C10H10Br2O2
- Molecular weight
- 321.99
Names & synonyms
29096-93-3DIBROMOTHYMOQUINONE2,5-Dibromo-6-isopropyl-3-methyl-1,4-benzoquinone2,5-Dibromo-3-isopropyl-6-methylbenzoquinone2,5-Dibromo-3-methyl-6-isopropyl-p-benzoquinone2,5-Cyclohexadiene-1,4-dione, 2,5-dibromo-3-methyl-6-(1-methylethyl)-2,5-dibromo-3-isopropyl-6-methyl-1,4-benzoquinone0BY5UFN2U6CHEBI:193712,5-dibromo-3-methyl-6-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione2,5-dibromo-3-methyl-6-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione2,5-dibromo-3-methyl-6-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
Show more names
2,5-Dibromo-3-isopropyl-6-methyl-p-benzoquinone2,5-Dibromo-3-isopropyl-6-methylcyclohexa-2,5-diene-1,4-dione
DTXSID60183343RefChem:132913DTXCID701058342,5 Dibromo 3 methyl 6 isopropyl p benzoquinone249-431-8Dbmib2,5-dibromo-3-methyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione2,5-Dibromo-3-isopropyl-6-methylbenzo-1,4-quinone
Database identifiers
- CAS
29096-93-3- PubChem CID
- 34474
- DTXSID
DTXSID60183343- ChEMBL
CHEMBL1231418- ChEBI
CHEBI:19371- UNII
- 0BY5UFN2U6
- EC Number
- 249-431-8
- Nikkaji
- J236.445J
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 376
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 70 · 70-72 °C(lit.)
- Boiling point
- 318 · 318.0±42.0 °C(Predicted)
- Density
- 1.8 · 1.800±0.06 g/cm3(Predicted)
- storage temp.
- room temp
- form
- powder, crystals or chunks
- Major Application
- diagnostic assay manufacturinghematologyhistology
- InChI
- 1S/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3
- InChIKey
- GHHZELQYJPWSMG-UHFFFAOYSA-N
- SMILES
- CC(C)C1=C(Br)C(=O)C(C)=C(Br)C1=O
- FDA UNII
- 0 BY5UFN2U6 · 0BY5UFN2U6
- UNSPSC Code
- 12171500 · 12171500
- NACRES
- 47 · NA.47
- Symbol(GHS)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses2,5-Dibromo-6-isopropyl-3-methyl-1,4-benzoquinone acts as an inhibitor of respiratory and photosynthetic processes. Dyes and metabolites.
Additional notes
DefinitionChEBI: Dibromothymoquinone is a member of 1,4-benzoquinones. It has a role as a cytochrome-b6f complex inhibitor.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…