EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8W556014K9
EPA CompTox	DTXSID3023710

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8W556014K9

EPA CompTox

DTXSID3023710


InChI Key	HALWUDBBYKMYPW-UHFFFAOYSA-M
Smiles	O=C1N(CC=2C=CC=CC2)C3C[S+]4CCCC4C3N1CC=5C=CC=CC5.O=C1CC2CCC1(CS(=O)(=O)[O-])C2(C)C
InChI	InChI=1/C22H25N2OS.C10H16O4S/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-6,8-11,19-21H,7,12-16H2;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1

InChI Key

HALWUDBBYKMYPW-UHFFFAOYSA-M

Smiles

O=C1N(CC=2C=CC=CC2)C3C[S+]4CCCC4C3N1CC=5C=CC=CC5.O=C1CC2CCC1(CS(=O)(=O)[O-])C2(C)C

InChI

InChI=1/C22H25N2OS.C10H16O4S/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-6,8-11,19-21H,7,12-16H2;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1

Property Name	Value
Molecular Formula	C22H25N2OS
Molecular Weight	596.24
AlogP	4.58
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	97.82
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C22H25N2OS

Molecular Weight

596.24

AlogP

4.58

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

97.82

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	68-91-7
NORMAN SUSDAT
FDA SRS	8W556014K9
PubChem	441310

Resources

Reference

CAS NUMBER

68-91-7

NORMAN SUSDAT

FDA SRS

8W556014K9

PubChem

441310

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TRIMETAPHAN CAMSILATE

Structure

Physicochemical Descriptors

Cross References