EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2879S26V4P
EPA CompTox	DTXSID10227741

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2879S26V4P

EPA CompTox

DTXSID10227741


InChI Key	SZLHBBCRNVPTRZ-UHFFFAOYSA-N
Smiles	CCN(CCCl)Cc1csc2ccc(Br)cc12
InChI	InChI=1S/C13H15BrClNS/c1-2-16(6-5-15)8-10-9-17-13-4-3-11(14)7-12(10)13/h3-4,7,9H,2,5-6,8H2,1H3

InChI Key

SZLHBBCRNVPTRZ-UHFFFAOYSA-N

Smiles

CCN(CCCl)Cc1csc2ccc(Br)cc12

InChI

InChI=1S/C13H15BrClNS/c1-2-16(6-5-15)8-10-9-17-13-4-3-11(14)7-12(10)13/h3-4,7,9H,2,5-6,8H2,1H3

Property Name	Value
Molecular Formula	C13H15Br1Cl1N1S1
Molecular Weight	330.98
AlogP	4.72
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	3.24
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H15Br1Cl1N1S1

Molecular Weight

330.98

AlogP

4.72

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

3.24

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	7696-00-6
NORMAN SUSDAT
FDA SRS	2879S26V4P

Resources

Reference

CAS NUMBER

7696-00-6

NORMAN SUSDAT

FDA SRS

2879S26V4P

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

MITOTENAMINE

Structure

Physicochemical Descriptors

Cross References