EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7I4L2D0E9G
EPA CompTox	DTXSID601309766

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7I4L2D0E9G

EPA CompTox

DTXSID601309766


InChI Key	XUHLIQGRKRUKPH-ITZCMCNPSA-N
Smiles	O=C(O)C(N)CS(=O)CC=C
InChI	InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m0/s1

InChI Key

XUHLIQGRKRUKPH-ITZCMCNPSA-N

Smiles

O=C(O)C(N)CS(=O)CC=C

InChI

InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m0/s1

Property Name	Value
Molecular Formula	C6H11NO3S
Molecular Weight	177.05
AlogP	-0.67
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	80.39
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H11NO3S

Molecular Weight

177.05

AlogP

-0.67

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

80.39

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	17795-26-5
NORMAN SUSDAT
FDA SRS	7I4L2D0E9G
PubChem	87310
ChemSpider	78760.0

Resources

Reference

CAS NUMBER

17795-26-5

NORMAN SUSDAT

FDA SRS

7I4L2D0E9G

PubChem

87310

ChemSpider

78760.0

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

S-ALLYL-L-CYSTEINE SULFOXIDE

Structure

Physicochemical Descriptors

Cross References