EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
EPA CompTox	DTXSID30207646

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

EPA CompTox

DTXSID30207646


InChI Key	IUOFVKUAHKGVIO-UHFFFAOYSA-N
Smiles	CS(O)(=O)=O.[H]C12CCC(CCCNC)(C3=CC=CC=C13)C1=CC=CC=C21
InChI	InChI=1S/C20H23N.CH4O3S/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20;1-5(2,3)4/h2-5,7-10,15,21H,6,11-14H2,1H3;1H3,(H,2,3,4)

InChI Key

IUOFVKUAHKGVIO-UHFFFAOYSA-N

Smiles

CS(O)(=O)=O.[H]C12CCC(CCCNC)(C3=CC=CC=C13)C1=CC=CC=C21

InChI

InChI=1S/C20H23N.CH4O3S/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20;1-5(2,3)4/h2-5,7-10,15,21H,6,11-14H2,1H3;1H3,(H,2,3,4)

Property Name	Value
Molecular Formula	C21H27NO3S
Molecular Weight	373.17
AlogP	3.72
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	66.4
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H27NO3S

Molecular Weight

373.17

AlogP

3.72

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

66.4

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	58902-67-3
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

58902-67-3

NORMAN SUSDAT

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

MAPROTILINE METHANESULFONATE

Structure

Physicochemical Descriptors

Cross References