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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL228513
CHEMBL228513
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H15N3O6

Additional synonyms for CHEMBL228513 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1c(c(C)c(c(c1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])[N+](=O)[O ...
Download SMILES
Standard InChI InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4 ...
Download InChI
Standard InChI Key XMWRWTSZNLOZFN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL228513

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
297.3 297.0961 3.89 4 137.45 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 9 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.37 4.37 1 21 0.61

Structural Alerts

There are 9 structural alerts for CHEMBL228513. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XMWRWTSZNLOZFN-UHFFFAOYSA-N
PubChem SID: 144212565
Wikipedia Musk_xylene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL228513



ACToR 81-15-2
Brenda 60993
ChEBI 77320
eMolecules 511269
EPA CompTox Dashboard DTXSID1021405
FDA SRS 1ZAO16GU5K
IBM Patent System A993F842FF9987D621CDAE9025C4E0DB
KEGG Ligand C19462
Mcule MCULE-2438654421
MolPort MolPort-003-909-156
PubChem 62329
PubChem: Thomson Pharma 14949179
SureChEMBL SCHEMBL273394
ZINC ZINC000040454343

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