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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL285235
CHEMBL285235
Compound Name STYRENE
ChEMBL Synonyms styrene | Vinyl-benzene
Max Phase 0
Trade Names
Molecular Formula C8H8

Additional synonyms for CHEMBL285235 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C=Cc1ccccc1
Standard InChI InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
Standard InChI Key PPBRXRYQALVLMV-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL285235

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
104.2 104.0626 2.38 1 0 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
0 0 0 0 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.82 2.82 1 8 0.51

Structural Alerts

There are 3 structural alerts for CHEMBL285235. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PPBRXRYQALVLMV-UHFFFAOYSA-N
PubChem SID: 144208006 SID: 17389731 SID: 26752890
Wikipedia Styrene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL285235



ACToR 100-42-5 12770-88-6 9003-53-6 68987-41-7 68441-35-0 19361-62-7
ChEBI 27452
eMolecules 474647
EPA CompTox Dashboard DTXSID2021284
FDA SRS 44LJ2U959V
Human Metabolome Database HMDB34240
IBM Patent System FD56E062ADBF37A1F6BC393700401425 8CEFEED0836954BE77F9B4A8BD5E114F B7CAF09F92C7CE00DECEABE6C843857B 3705A0283415C09ABEC1C7E7365B7D10
KEGG Ligand C19506 C07083
Mcule MCULE-4715354738
MolPort MolPort-001-779-766
Nikkaji J4.006A
NMRShiftDB 10005639
PDBe SYN
PubChem 7501
PubChem: Thomson Pharma 15194292
SureChEMBL SCHEMBL140
ZINC ZINC00968269

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/PPBRXRYQALVLMV-UHFFFAOYSA-N spacer
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