EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	VF26809LZJ
EPA CompTox	DTXSID501000183

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

VF26809LZJ

EPA CompTox

DTXSID501000183


InChI Key	JMTNOKRGERWNME-UHFFFAOYSA-L
Smiles	[Cl-].[Cl-].CC1CCCC(C)(C)C1CCC(C)[N+](C)(C)CCCCCC[N+](C)(C)C(C)CCC2C(C)CCCC2(C)C
InChI	InChI=1/C36H74N2.2ClH/c1-29-19-17-25-35(5,6)33(29)23-21-31(3)37(9,10)27-15-13-14-16-28-38(11,12)32(4)22-24-34-30(2)20-18-26-36(34,7)8;;/h29-34H,13-28H2,1-12H3;2*1H/q+2;;/p-2

InChI Key

JMTNOKRGERWNME-UHFFFAOYSA-L

Smiles

[Cl-].[Cl-].CC1CCCC(C)(C)C1CCC(C)[N+](C)(C)CCCCCC[N+](C)(C)C(C)CCC2C(C)CCCC2(C)C

InChI

InChI=1/C36H74N2.2ClH/c1-29-19-17-25-35(5,6)33(29)23-21-31(3)37(9,10)27-15-13-14-16-28-38(11,12)32(4)22-24-34-30(2)20-18-26-36(34,7)8;;/h29-34H,13-28H2,1-12H3;2*1H/q+2;;/p-2

Property Name	Value
Molecular Formula	C36H74N2
Molecular Weight	604.52
AlogP	3.97
Number of Rotational Bond	15.0
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C36H74N2

Molecular Weight

604.52

AlogP

3.97

Number of Rotational Bond

15.0

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	79-90-3
NORMAN SUSDAT
FDA SRS	VF26809LZJ
PubChem	6614

Resources

Reference

CAS NUMBER

79-90-3

NORMAN SUSDAT

FDA SRS

VF26809LZJ

PubChem

6614

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

TRICLOBISONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References