EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID601309554

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID601309554


InChI Key	SKLKAEFXBVWMJP-ZHVGPZTNSA-N
Smiles	CC(C)CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI	InChI=1S/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1

InChI Key

SKLKAEFXBVWMJP-ZHVGPZTNSA-N

Smiles

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

InChI

InChI=1S/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1

Property Name	Value
Molecular Formula	C11H21NO9S2
Molecular Weight	375.07
AlogP	-1.3
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	166.11
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C11H21NO9S2

Molecular Weight

375.07

AlogP

-1.3

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

166.11

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	38226-91-4
NORMAN SUSDAT
PubChem	46173878
ChemSpider	30791697.0

Resources

Reference

CAS NUMBER

38226-91-4

NORMAN SUSDAT

PubChem

46173878

ChemSpider

30791697.0

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

2-METHYLPROPYL GLUCOSINOLATE

Structure

Physicochemical Descriptors

Cross References