EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID401315464

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID401315464


InChI Key	SYVVJZLOTVDBCP-ZHVGPZTNSA-N
Smiles	CCCC/C(=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/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1

InChI Key

SYVVJZLOTVDBCP-ZHVGPZTNSA-N

Smiles

CCCC/C(=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/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1

Property Name	Value
Molecular Formula	C11H21NO9S2
Molecular Weight	375.07
AlogP	-1.16
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	7.0
Polar Surface Area	166.11
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C11H21NO9S2

Molecular Weight

375.07

AlogP

-1.16

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

7.0

Polar Surface Area

166.11

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	35535-42-3
NORMAN SUSDAT
PubChem	152743466
ChemSpider	103883068.0

Resources

Reference

CAS NUMBER

35535-42-3

NORMAN SUSDAT

PubChem

152743466

ChemSpider

103883068.0

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...

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Last update: Monday, 3 November 2025

BUTYL GLUCOSINOLATE (N-BUTYL-GS)

Structure

Physicochemical Descriptors

Cross References