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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3181798
CHEMBL3181798
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H21O4P

Additional synonyms for CHEMBL3181798 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccccc1OP(=O)(Oc2ccccc2C)Oc3ccccc3C
Standard InChI InChI=1S/C21H21O4P/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8 ...
Download InChI
Standard InChI Key YSMRWXYRXBRSND-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3181798

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
368.4 368.1177 6.26 6 44.76 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 1 4 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.78 5.78 3 26 0.48

Structural Alerts

There are 3 structural alerts for CHEMBL3181798. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YSMRWXYRXBRSND-UHFFFAOYSA-N
PubChem SID: 144210181

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3181798



ACToR 1336-40-9 1330-78-5 78-30-8
BindingDB 82063
Brenda 147115 22376
eMolecules 717795
EPA CompTox Dashboard DTXSID6032192
FDA SRS X8II18JD0A
IBM Patent System 50568DC29D1979F50FAC348DC696FB47
MolPort MolPort-006-109-788
Nikkaji J134.726H
PubChem 6527
PubChem: Thomson Pharma 15251569
SureChEMBL SCHEMBL35762
ZINC ZINC000001555526

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