IMPPAT Phytochemical information: 
1,4-Benzoquinone
1,4-Benzoquinone
Summary

SMILES: O=C1C=CC(=O)C=C1
InChI: InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
InChIKey: AZQWKYJCGOJGHM-UHFFFAOYSA-N
DeepSMILES: O=CC=CC=O)C=C6
Scaffold Graph/Node/Bond level: O=C1C=CC(=O)C=C1
Scaffold Graph/Node level: OC1CCC(O)CC1
Scaffold Graph level: CC1CCC(C)CC1
Functional groups: O=C1C=CC(=O)C=C1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
Synonymous chemical names:
1,4-benzoquinone, benzoquinone, benzoquinone, 1,4, benzoquinones, p-benzoquinone, para-benzoquinone, quinone, quinones
Covalent inhibitor with Warhead::
CovalentInDB:CI000008 {covintdbwh_formatted}; CovPDB:COVPDB683 {covpdbwh_formatted};
External chemical identifiers:
CID:4650; ChEMBL:CHEMBL8320; ChEBI:16509; ZINC:ZINC000000895247; FDASRS:3T006GV98U; SureChEMBL:SCHEMBL18103; MolPort-001-760-607
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1,4-Benzoquinone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 0
Log P RDKit 0
Topological polar surface area (Å2) RDKit
Number of hydrogen bond acceptors RDKit
Number of hydrogen bond donors RDKit
Number of carbon atoms RDKit
Number of heavy atoms RDKit
Number of heteroatoms RDKit
Number of nitrogen atoms RDKit
Number of sulfur atoms RDKit
Number of chiral carbon atoms RDKit
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit
Number of sp2 hybridized carbon atoms RDKit
Number of sp3 hybridized carbon atoms RDKit
Shape complexity RDKit
Number of rotatable bonds RDKit
Number of aliphatic carbocycles RDKit
Number of aliphatic heterocycles RDKit
Number of aliphatic rings RDKit
Number of aromatic carbocycles RDKit
Number of aromatic heterocycles RDKit
Number of aromatic rings RDKit
Total number of rings RDKit
Number of saturated carbocycles RDKit
Number of saturated heterocycles RDKit
Number of saturated rings RDKit
Number of Smallest Set of Smallest Rings (SSSR) RDKit
1,4-Benzoquinone
Drug-likeness
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.4167
1,4-Benzoquinone
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.82
Number of PAINS structural alerts SwissADME 1.0
Number of Brenk structural alerts SwissADME 1.0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No
1,4-Benzoquinone
Phytochemical - Predicted human target protein associations
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000215832MAPK1700
ENSP00000216500DHRS7700
ENSP00000241052CAT836
ENSP00000263025MAPK3725
ENSP00000263321TYR879
ENSP00000306512IL8700
ENSP00000311032CASP3733
ENSP00000319788NQO1724
ENSP00000339992MYB700
ENSP00000358327CASP7700
ENSP00000360683PTPN1800
ENSP00000364310H2AFX700
ENSP00000411532TOP2A782
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.