EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	02X87P827K

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

02X87P827K


InChI Key	YQRFAPMGXPGMSM-UHFFFAOYSA-N
Smiles	CC[N+](CC)(CC)CCOC(=O)c1ccc(OC)c(OC)c1OC.Cc2ccc(cc2)[S]([O-])(=O)=O
InChI	InChI=1S/C18H30NO5/c1-7-19(8-2,9-3)12-13-24-18(20)14-10-11-15(21-4)17(23-6)16(14)22-5/h10-11H,7-9,12-13H2,1-6H3/q+1

InChI Key

YQRFAPMGXPGMSM-UHFFFAOYSA-N

Smiles

CC[N+](CC)(CC)CCOC(=O)c1ccc(OC)c(OC)c1OC.Cc2ccc(cc2)[S]([O-])(=O)=O

InChI

InChI=1S/C18H30NO5/c1-7-19(8-2,9-3)12-13-24-18(20)14-10-11-15(21-4)17(23-6)16(14)22-5/h10-11H,7-9,12-13H2,1-6H3/q+1

Property Name	Value
Molecular Formula	C18H30N1O5
Molecular Weight	340.21
AlogP	2.75
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	10.0
Polar Surface Area	53.99
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H30N1O5

Molecular Weight

340.21

AlogP

2.75

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

10.0

Polar Surface Area

53.99

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	391-70-8
NORMAN SUSDAT
FDA SRS	02X87P827K

Resources

Reference

CAS NUMBER

391-70-8

NORMAN SUSDAT

FDA SRS

02X87P827K

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

TROXONIUM TOSYLATE

Structure

Physicochemical Descriptors

Cross References