EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60240364

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60240364


InChI Key	IQXOUVZUQZFPAW-RKOJMGJASA-N
Smiles	N[C@@H](CSSC[C@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O
InChI	InChI=1S/C12H22N2O10S2/c13-4(11(21)22)2-25-26-3-5(12(23)24)14-10(20)9(19)8(18)7(17)6(16)1-15/h4-9,15-19H,1-3,13H2,(H,14,20)(H,21,22)(H,23,24)/t4-,5-,6+,7+,8-,9+/m0/s1

InChI Key

IQXOUVZUQZFPAW-RKOJMGJASA-N

Smiles

N[C@@H](CSSC[C@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O

InChI

InChI=1S/C12H22N2O10S2/c13-4(11(21)22)2-25-26-3-5(12(23)24)14-10(20)9(19)8(18)7(17)6(16)1-15/h4-9,15-19H,1-3,13H2,(H,14,20)(H,21,22)(H,23,24)/t4-,5-,6+,7+,8-,9+/m0/s1

Property Name	Value
Molecular Formula	C12H22N2O10S2
Molecular Weight	418.07
AlogP	-3.37
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	13.0
Polar Surface Area	234.36
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C12H22N2O10S2

Molecular Weight

418.07

AlogP

-3.37

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

13.0

Polar Surface Area

234.36

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	94070-99-2
NORMAN SUSDAT
PubChem	44145971
ChemSpider	57523551.0

Resources

Reference

CAS NUMBER

94070-99-2

NORMAN SUSDAT

PubChem

44145971

ChemSpider

57523551.0

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

N-D-GLUCONOYL-L-CYSTINE

Structure

Physicochemical Descriptors

Cross References