EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID00961001

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID00961001


InChI Key	QNVDHERXTIAGPT-SXQUUHMTSA-N
Smiles	Br.O=C(OCC1OC(SC(=N)N)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C
InChI	InChI=1/C15H22N2O9S.BrH/c1-6(18)22-5-10-11(23-7(2)19)12(24-8(3)20)13(25-9(4)21)14(26-10)27-15(16)17;/h10-14H,5H2,1-4H3,(H3,16,17);1H

InChI Key

QNVDHERXTIAGPT-SXQUUHMTSA-N

Smiles

Br.O=C(OCC1OC(SC(=N)N)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C

InChI

InChI=1/C15H22N2O9S.BrH/c1-6(18)22-5-10-11(23-7(2)19)12(24-8(3)20)13(25-9(4)21)14(26-10)27-15(16)17;/h10-14H,5H2,1-4H3,(H3,16,17);1H

Property Name	Value
Molecular Formula	C15H22N2O9S
Molecular Weight	486.03
AlogP	0.27
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	164.3
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C15H22N2O9S

Molecular Weight

486.03

AlogP

0.27

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

164.3

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	40591-65-9
NORMAN SUSDAT
PubChem	420941

Resources

Reference

CAS NUMBER

40591-65-9

NORMAN SUSDAT

PubChem

420941

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...

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Last update: Monday, 3 November 2025

2,3,4,6-TETRA-O-ACETYL-1-CARBAMIMIDOYL-1-THIO-ß-D-GLUCOPYRANOSE MONOHYDROBROMIDE

Structure

Physicochemical Descriptors

Cross References