EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID50940604

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID50940604


InChI Key	XMJFVIGTHMOGNZ-URYVQPGZSA-N
Smiles	C=CCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI	InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1

InChI Key

XMJFVIGTHMOGNZ-URYVQPGZSA-N

Smiles

C=CCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

InChI

InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1

Property Name	Value
Molecular Formula	C12H21NO9S2
Molecular Weight	387.07
AlogP	-0.99
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	166.11
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C12H21NO9S2

Molecular Weight

387.07

AlogP

-0.99

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

8.0

Polar Surface Area

166.11

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	19041-10-2
NORMAN SUSDAT
PubChem	656527
ChemSpider	570906.0

Resources

Reference

CAS NUMBER

19041-10-2

NORMAN SUSDAT

PubChem

656527

ChemSpider

570906.0

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

1-S-[N-(SULFOOXY)HEX-5-ENIMIDOYL]-1-THIOHEXOPYRANOSE (GLUCOBRASSICANAPIN)

Structure

Physicochemical Descriptors

Cross References