Details of the Drug

General Information of Drug (ID: DMCNFEL)

• Drug Name: Dodecanesulfonate ion
• Synonyms: 1-DODECANESULFONIC ACID; 1510-16-3; Dodecane-1-sulphonic acid; Dodecylsulfonic acid; dodecane-1-sulfonic acid; UNII-YGB5540EYF; YGB5540EYF; NSC238164; 38480-64-7; Dodecylsulfonate; Benzenemethanaminium, N-(C12-C16-alkyl)-N,N-dimethyl-, 1-dodecanesulfonate; 3300-34-3; dodecyl sulfonic acid; NSC29062; 1-Dodecanesulfonic acid, ion(1-); EINECS 216-146-5; NSC 29062; NSC 238164; dodecane sulfonic acid; AC1L25CW; SCHEMBL16659; CHEMBL1208337; DTXSID3073262; CTK0H6625; LDMOEFOXLIZJOW-UHFFFAOYSA-N; ZINC1651926; 2386-53-0 (hydrochloride salt)

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 249.39
  Logarithm of the Partition Coefficient (xlogp); 4.6
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C12H25O3S-
  IUPAC Name: dodecane-1-sulfonate
  Canonical SMILES: CCCCCCCCCCCCS(=O)(=O)[O-]
  InChI: InChI=1S/C12H26O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h2-12H2,1H3,(H,13,14,15)/p-1
  InChIKey: LDMOEFOXLIZJOW-UHFFFAOYSA-M
• Cross-matching ID:
  PubChem CID: 3383616
  DrugBank ID: DB07681
  TTD ID: D0Y7WJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholinesterase (BCHE)	TTEB0GD	CHLE_HUMAN	Inhibitor	[1]

References

• [1] The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.