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:
quinones, 1,4-benzoquinone, Quinone, para-benzoquinone, benzoquinone, 1,4, benzoquinone, 1,4-Benzoquinone, quinone, p-benzoquinone, p-Benzoquinone, benzoquinones
External chemical identifiers:
CID:CID_4650; ChEMBL:CHEMBL8320; ChEBI: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 108.1
Log P RDKit 0.25
Topological polar surface area (Å2) RDKit 34.14
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 6
Number of heavy atoms RDKit 8
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 0
Shape complexity RDKit 0
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1
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 0.416681
1,4-Benzoquinone
ADME 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
Number of Brenk structural alerts SwissADME 1
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 - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_000798ENSG00000055118KCNH23757NPASS
TAR_EXP_000311ENSG00000102967DHODH1723BindingDB, ChEMBL, NPASS
TAR_EXP_000766ENSG00000131203IDO13620BindingDB
TAR_EXP_000759ENSG00000169429CXCL83576NPASS
TAR_EXP_000411ENSG00000165092ALDH1A1216NPASS
TAR_EXP_001170ENSG00000112033PPARD5467NPASS
TAR_EXP_001173ENSG00000196199MPHOSPH854737NPASS
TAR_EXP_000095ENSG00000224143EHMT210919NPASS
TAR_EXP_000433ENSG00000168496FEN12237NPASS
TAR_EXP_000747ENSG00000138413IDH13417NPASS
TAR_EXP_000706ENSG00000291796APEX1328ChEMBL, NPASS
TAR_EXP_000846ENSG00000100299ARSA410NPASS
TAR_EXP_000676ENSG00000072506HSD17B103028NPASS
TAR_EXP_000065ENSG00000198848CES11066ChEMBL, NPASS
TAR_EXP_001230ENSG00000100030MAPK15594NPASS
TAR_EXP_000119ENSG00000101751POLI11201NPASS
TAR_EXP_001206ENSG00000042088TDP155775ChEMBL, NPASS
TAR_EXP_000566ENSG00000092621PHGDH26227ChEMBL, NPASS
TAR_EXP_001151ENSG00000170734POLH5429NPASS
TAR_EXP_001343ENSG00000114200BCHE590BindingDB, ChEMBL, NPASS
TAR_EXP_001360ENSG00000004700RECQL5965NPASS
TAR_EXP_001373ENSG00000239713APOBEC3G60489BindingDB, ChEMBL, NPASS
TAR_EXP_001378ENSG00000143365RORC6097NPASS
TAR_EXP_001485ENSG00000197299BLM641NPASS
TAR_EXP_001621ENSG00000141510TP537157NPASS
TAR_EXP_001663ENSG00000162607USP17398NPASS
TAR_EXP_001753ENSG00000137752CASP1834BindingDB, ChEMBL, NPASS
TAR_EXP_001150ENSG00000070501POLB5423NPASS
TAR_EXP_001139ENSG00000166851PLK15347NPASS
TAR_EXP_000475ENSG00000120948TARDBP23435NPASS
TAR_EXP_001031ENSG00000112312GMNN51053NPASS
TAR_EXP_000966ENSG00000116044NFE2L24780ChEMBL, NPASS
TAR_EXP_000881ENSG00000087085ACHE43BindingDB, ChEMBL, NPASS
TAR_EXP_000097ENSG00000108468CBX110951NPASS
TAR_EXP_000851ENSG00000189221MAOA4128ChEMBL, NPASS
TAR_EXP_000852ENSG00000069535MAOB4129ChEMBL, NPASS
TAR_EXP_001937ENSG00000101224CDC25B994BindingDB, ChEMBL, NPASS
TAR_EXP_001923ENSG00000066135KDM4A9682NPASS
TAR_EXP_001828ENSG00000172831CES28824ChEMBL, NPASS
TAR_EXP_000867ENSG00000135679MDM24193BindingDB, ChEMBL, NPASS