EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	78RRI89ZTO

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

78RRI89ZTO


InChI Key	HYHSBSXUHZOYLX-WDSKDSINSA-N
Smiles	N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(O)=O)C(O)=O
InChI	InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6-/m0/s1

InChI Key

HYHSBSXUHZOYLX-WDSKDSINSA-N

Smiles

N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(O)=O)C(O)=O

InChI

InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6-/m0/s1

Property Name	Value
Molecular Formula	C10H16N4O7S1
Molecular Weight	336.07
AlogP	-0.04
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	11.0
Polar Surface Area	195.23
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C10H16N4O7S1

Molecular Weight

336.07

AlogP

-0.04

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

11.0

Polar Surface Area

195.23

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	57564-91-7
NORMAN SUSDAT
FDA SRS	78RRI89ZTO

Resources

Reference

CAS NUMBER

57564-91-7

NORMAN SUSDAT

FDA SRS

78RRI89ZTO

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-NITROSOGLUTATHIONE

Structure

Physicochemical Descriptors

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