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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL117311
CHEMBL117311
Compound Name N-NITROSODIMETHYLAMINE
ChEMBL Synonyms N-N-Dimethyl N Nitrosoamine | Dimethylnitrosamine
Max Phase 0
Trade Names
Molecular Formula C2H6N2O

Additional synonyms for CHEMBL117311 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)N=O
Standard InChI InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3
Standard InChI Key UMFJAHHVKNCGLG-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • Gene Expression Atlas Compounds
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL117311

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
74.1 74.048 0.09 1 32.67 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.5 -.5 0 5 0.33

Structural Alerts

There are 10 structural alerts for CHEMBL117311. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UMFJAHHVKNCGLG-UHFFFAOYSA-N
PubChem SID: 144208861 SID: 144213190 SID: 17389781 SID: 49718207
Wikipedia N-Nitrosodimethylamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL117311



ACToR 62-75-9
Atlas N-nitrosodimethylamine dimethylnitrosamine
BindingDB 73982
ChEBI 35807
eMolecules 513936
EPA CompTox Dashboard DTXSID7021029
FDA SRS M43H21IO8R
Human Metabolome Database HMDB0031419
IBM Patent System FC9C5569C8EA058A43E5C15E3ADD9098
KEGG Ligand C14704
LINCS LSM-37237
Mcule MCULE-1157726226
MolPort MolPort-001-779-937
Nikkaji J1.928C
NMRShiftDB 10017015 20048921
PubChem 6124
PubChem: Thomson Pharma 15146290
SureChEMBL SCHEMBL686
ZINC ZINC000004658628

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