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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3560981
CHEMBL3560981
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H18N3OP

Additional synonyms for CHEMBL3560981 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1CN1P(=O)(N2CC2C)N3CC3C
Standard InChI InChI=1S/C9H18N3OP/c1-7-4-10(7)14(13,11-5-8(11)2)12-6-9(12)3 ...
Download InChI
Standard InChI Key AVUYXHYHTTVPRX-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3560981

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
215.2 215.1187 1.21 3 26.1 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.8 .55 .55 0 14 0.52

Structural Alerts

There are 14 structural alerts for CHEMBL3560981. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AVUYXHYHTTVPRX-UHFFFAOYSA-N
PubChem SID: 144212124

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3560981



ACToR 57-39-6 23701-62-4
ChEBI 82556
eMolecules 551300
EPA CompTox Dashboard DTXSID5020815
IBM Patent System 740A77E43897FF113FC0E8536C3B7669
KEGG Ligand C19556
Mcule MCULE-9033613996
Nikkaji J2.324H
NMRShiftDB 20200075
PubChem 60976
PubChem: Thomson Pharma 15463764
SureChEMBL SCHEMBL432690

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