EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	536W5W8R2C
EPA CompTox	DTXSID40144735

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

536W5W8R2C

EPA CompTox

DTXSID40144735


InChI Key	YSPHRFZMBKXSAX-UHFFFAOYSA-N
Smiles	SCCC(=O)Nc1ccccc1
InChI	InChI=1S/C9H11NOS/c11-9(6-7-12)10-8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H,10,11)

InChI Key

YSPHRFZMBKXSAX-UHFFFAOYSA-N

Smiles

SCCC(=O)Nc1ccccc1

InChI

InChI=1S/C9H11NOS/c11-9(6-7-12)10-8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H,10,11)

Property Name	Value
Molecular Formula	C9H11N1O1S1
Molecular Weight	181.06
AlogP	2.59
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	32.59
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H11N1O1S1

Molecular Weight

181.06

AlogP

2.59

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

32.59

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	10220-66-3
NORMAN SUSDAT
FDA SRS	536W5W8R2C
PubChem	82464
ChemSpider	74422.0

Resources

Reference

CAS NUMBER

10220-66-3

NORMAN SUSDAT

FDA SRS

536W5W8R2C

PubChem

82464

ChemSpider

74422.0

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

3-MERCAPTO-N-PHENYLPROPIONAMIDE

Structure

Physicochemical Descriptors

Cross References