EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	ERT0485MCD
EPA CompTox	DTXSID70970529

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

ERT0485MCD

EPA CompTox

DTXSID70970529


InChI Key	RCIULPORFWIVEE-UHFFFAOYSA-M
Smiles	O=S(=O)([O-])OC.C=1C=C(C=CC1C)C(CCCCCCCCCCC)[N+](C)(C)C
InChI	InChI=1/C22H40N.CH4O4S/c1-6-7-8-9-10-11-12-13-14-15-22(23(3,4)5)21-18-16-20(2)17-19-21;1-5-6(2,3)4/h16-19,22H,6-15H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1

InChI Key

RCIULPORFWIVEE-UHFFFAOYSA-M

Smiles

O=S(=O)([O-])OC.C=1C=C(C=CC1C)C(CCCCCCCCCCC)[N+](C)(C)C

InChI

InChI=1/C22H40N.CH4O4S/c1-6-7-8-9-10-11-12-13-14-15-22(23(3,4)5)21-18-16-20(2)17-19-21;1-5-6(2,3)4/h16-19,22H,6-15H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1

Property Name	Value
Molecular Formula	C22H40N
Molecular Weight	429.29
AlogP	5.76
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	13.0
Polar Surface Area	66.43
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C22H40N

Molecular Weight

429.29

AlogP

5.76

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

13.0

Polar Surface Area

66.43

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	552-92-1
NORMAN SUSDAT
FDA SRS	ERT0485MCD
PubChem	71503

Resources

Reference

CAS NUMBER

552-92-1

NORMAN SUSDAT

FDA SRS

ERT0485MCD

PubChem

71503

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

TOLOCONIUM METILSULFATE

Structure

Physicochemical Descriptors

Cross References