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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

Sources

  • PubChem BioAssays
  • Scientific Literature

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 2.33 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 19361-62-7 68987-41-7 9003-53-6 68441-35-0
Brenda 1987
ChEBI 27452
ChemicalBook CB3415111
eMolecules 474647
EPA CompTox Dashboard DTXSID2021284
FDA SRS 44LJ2U959V
Human Metabolome Database HMDB0034240
IBM Patent System FD56E062ADBF37A1F6BC393700401425 8CEFEED0836954BE77F9B4A8BD5E114F B7CAF09F92C7CE00DECEABE6C843857B 3705A0283415C09ABEC1C7E7365B7D10
KEGG Ligand C19506 C07083
Mcule MCULE-4715354738
Metabolights MTBLC27452
MolPort MolPort-001-779-766
Nikkaji J4.006A
NMRShiftDB 10005639
PDBe SYN
PubChem 7501
PubChem: Thomson Pharma 15194292
Rhea 27452
SureChEMBL SCHEMBL140
ZINC ZINC000000968269

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