EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50436471

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50436471


InChI Key	UOVSNFYJYANSNI-JTQLQIEISA-N
Smiles	CC(=O)S[C@@H](CC1=CC=CC=C1)C(O)=O
InChI	InChI=1S/C11H12O3S/c1-8(12)15-10(11(13)14)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,14)/t10-/m0/s1

InChI Key

UOVSNFYJYANSNI-JTQLQIEISA-N

Smiles

CC(=O)S[C@@H](CC1=CC=CC=C1)C(O)=O

InChI

InChI=1S/C11H12O3S/c1-8(12)15-10(11(13)14)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,14)/t10-/m0/s1

Property Name	Value
Molecular Formula	C11H12O3S1
Molecular Weight	224.05
AlogP	1.96
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	54.37
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H12O3S1

Molecular Weight

224.05

AlogP

1.96

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

54.37

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	76932-17-7
NORMAN SUSDAT
PubChem	10176891
ChemSpider	8352396.0

Resources

Reference

CAS NUMBER

76932-17-7

NORMAN SUSDAT

PubChem

10176891

ChemSpider

8352396.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

(2S)-2-(ACETYLSULFANYL)-3-PHENYLPROPANOIC ACID

Structure

Physicochemical Descriptors

Cross References