EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID001158367

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID001158367


InChI Key	LABCALMTQNDOAI-UHFFFAOYNA-N
Smiles	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O/C(=C(CC(=O)O)/C=CC(=O)O)/C#N)O)O)O)O
InChI	InChI=1/C14H17NO10/c15-4-7(6(3-10(19)20)1-2-9(17)18)24-14-13(23)12(22)11(21)8(5-16)25-14/h1-2,8,11-14,16,21-23H,3,5H2,(H,17,18)(H,19,20)

InChI Key

LABCALMTQNDOAI-UHFFFAOYNA-N

Smiles

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

InChI

InChI=1/C14H17NO10/c15-4-7(6(3-10(19)20)1-2-9(17)18)24-14-13(23)12(22)11(21)8(5-16)25-14/h1-2,8,11-14,16,21-23H,3,5H2,(H,17,18)(H,19,20)

Property Name	Value
Molecular Formula	C14H17NO10
Molecular Weight	359.09
AlogP	-2.3
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	197.77
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C14H17NO10

Molecular Weight

359.09

AlogP

-2.3

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

197.77

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	28876-11-1
NORMAN SUSDAT
PubChem	5281124
ChemSpider	4444568.0

Resources

Reference

CAS NUMBER

28876-11-1

NORMAN SUSDAT

PubChem

5281124

ChemSpider

4444568.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 23^rd March 2026

(2Z,4E)-4-[CYANO(Β-D-GLUCOPYRANOSYLOXY)METHYLENE]-2-HEXENEDIOIC ACID (TRIGLOCHININ)

Structure

Physicochemical Descriptors

Cross References