EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	9K275AQH8W
EPA CompTox	DTXSID70206476

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

9K275AQH8W

EPA CompTox

DTXSID70206476


InChI Key	WEXOIPBOPIVXDZ-UHFFFAOYSA-N
Smiles	Cl.S(C1=CC=C(N)C(N)=C1)CCC
InChI	InChI=1/C9H14N2S.ClH/c1-2-5-12-7-3-4-8(10)9(11)6-7;/h3-4,6H,2,5,10-11H2,1H3;1H

InChI Key

WEXOIPBOPIVXDZ-UHFFFAOYSA-N

Smiles

Cl.S(C1=CC=C(N)C(N)=C1)CCC

InChI

InChI=1/C9H14N2S.ClH/c1-2-5-12-7-3-4-8(10)9(11)6-7;/h3-4,6H,2,5,10-11H2,1H3;1H

Property Name	Value
Molecular Formula	C9H14N2S
Molecular Weight	218.06
AlogP	2.77
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	52.04
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H14N2S

Molecular Weight

218.06

AlogP

2.77

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

52.04

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	57780-76-4
NORMAN SUSDAT
FDA SRS	9K275AQH8W
PubChem	3017084

Resources

Reference

CAS NUMBER

57780-76-4

NORMAN SUSDAT

FDA SRS

9K275AQH8W

PubChem

3017084

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

4-(PROPYLTHIO)BENZENE-1,2-DIAMINE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References