EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
UNII	CN5E49Z611
EPA CompTox	DTXSID70232038

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

UNII

CN5E49Z611

EPA CompTox

DTXSID70232038


InChI Key	ZISJLHQNEVGTIU-VSPVKKPCSA-M
Smiles	[Na+].C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC([O-])=O)O[C@@H]3OC4(C)CC[C@@H]1[C@@]23OO4
InChI	InChI=1S/C19H28O8.Na/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19;/h10-13,16-17H,4-9H2,1-3H3,(H,20,21);/q;+1/p-1/t10-,11-,12+,13+,16-,17-,18?,19-;/m1./s1

InChI Key

ZISJLHQNEVGTIU-VSPVKKPCSA-M

Smiles

[Na+].C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC([O-])=O)O[C@@H]3OC4(C)CC[C@@H]1[C@@]23OO4

InChI

InChI=1S/C19H28O8.Na/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19;/h10-13,16-17H,4-9H2,1-3H3,(H,20,21);/q;+1/p-1/t10-,11-,12+,13+,16-,17-,18?,19-;/m1./s1

Property Name	Value
Molecular Formula	C19H27NaO8
Molecular Weight	406.16
AlogP	-1.73
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	4.0
Polar Surface Area	103.35
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C19H27NaO8

Molecular Weight

406.16

AlogP

-1.73

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

4.0

Polar Surface Area

103.35

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	82864-68-4
NORMAN SUSDAT
FDA SRS	CN5E49Z611

Resources

Reference

CAS NUMBER

82864-68-4

NORMAN SUSDAT

FDA SRS

CN5E49Z611

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

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