EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID001243689

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID001243689


InChI Key	GDSYPXWUHMRTHT-SPFKKGSWSA-N
Smiles	CC(C)(CC#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI	InChI=1S/C11H19NO6/c1-11(2,3-4-12)18-10-9(16)8(15)7(14)6(5-13)17-10/h6-10,13-16H,3,5H2,1-2H3/t6-,7-,8+,9-,10+/m1/s1

InChI Key

GDSYPXWUHMRTHT-SPFKKGSWSA-N

Smiles

CC(C)(CC#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

InChI

InChI=1S/C11H19NO6/c1-11(2,3-4-12)18-10-9(16)8(15)7(14)6(5-13)17-10/h6-10,13-16H,3,5H2,1-2H3/t6-,7-,8+,9-,10+/m1/s1

Property Name	Value
Molecular Formula	C11H19NO6
Molecular Weight	261.12
AlogP	-1.5
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	123.17
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C11H19NO6

Molecular Weight

261.12

AlogP

-1.5

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

123.17

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	126050-09-7
NORMAN SUSDAT
PubChem	14559841
ChemSpider	103884963.0

Resources

Reference

CAS NUMBER

126050-09-7

NORMAN SUSDAT

PubChem

14559841

ChemSpider

103884963.0

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

3-(Β-D-GLUCOPYRANOSYLOXY)-3-METHYLBUTANENITRILE (EPDERMIN)

Structure

Physicochemical Descriptors

Cross References