EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	CA6Z7US56V

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

CA6Z7US56V


InChI Key	FYDIOQNEQHPRNW-UHFFFAOYSA-N
Smiles	CC[N+]1(CCCC1)CCOC(=O)c2cc(OC)c(OC)c(OC)c2.Cc3ccc(cc3)[S]([O-])(=O)=O
InChI	InChI=1S/C18H28NO5/c1-5-19(8-6-7-9-19)10-11-24-18(20)14-12-15(21-2)17(23-4)16(13-14)22-3/h12-13H,5-11H2,1-4H3/q+1

InChI Key

FYDIOQNEQHPRNW-UHFFFAOYSA-N

Smiles

CC[N+]1(CCCC1)CCOC(=O)c2cc(OC)c(OC)c(OC)c2.Cc3ccc(cc3)[S]([O-])(=O)=O

InChI

InChI=1S/C18H28NO5/c1-5-19(8-6-7-9-19)10-11-24-18(20)14-12-15(21-2)17(23-4)16(13-14)22-3/h12-13H,5-11H2,1-4H3/q+1

Property Name	Value
Molecular Formula	C18H28N1O5
Molecular Weight	338.2
AlogP	2.5
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	53.99
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H28N1O5

Molecular Weight

338.2

AlogP

2.5

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

8.0

Polar Surface Area

53.99

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	3612-98-4
NORMAN SUSDAT
FDA SRS	CA6Z7US56V

Resources

Reference

CAS NUMBER

3612-98-4

NORMAN SUSDAT

FDA SRS

CA6Z7US56V

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

TROXYPYRROLIUM TOSYLATE

Structure

Physicochemical Descriptors

Cross References