EcoDrugPlus


Synonyms	Neosaxitoxin Neostx
Status
Molecule Category	Free-form
UNII	6YRL8BWD9H
EPA CompTox	DTXSID70880098

Synonyms

Neosaxitoxin

Neostx

Status

Molecule Category

Free-form

UNII

6YRL8BWD9H

EPA CompTox

DTXSID70880098


InChI Key	PPEKGEBBBBNZKS-HGRQIUPRSA-N
Smiles	N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N=C(N)N[C@]23N1CCC3(O)O
InChI	InChI=1S/C10H17N7O5/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6/h4-5,12,19-21H,1-3H2,(H2,13,18)(H3,11,14,15)/t4-,5-,10-/m0/s1

InChI Key

PPEKGEBBBBNZKS-HGRQIUPRSA-N

Smiles

N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N=C(N)N[C@]23N1CCC3(O)O

InChI

InChI=1S/C10H17N7O5/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6/h4-5,12,19-21H,1-3H2,(H2,13,18)(H3,11,14,15)/t4-,5-,10-/m0/s1

Property Name	Value
Molecular Formula	C10H17N7O5
Molecular Weight	315.29
AlogP	-3.54
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	2.0
Polar Surface Area	193.75
Molecular species	BASE
Aromatic Rings	0.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C10H17N7O5

Molecular Weight

315.29

AlogP

-3.54

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

2.0

Polar Surface Area

193.75

Molecular species

BASE

Aromatic Rings

0.0

Heavy Atoms

22.0

Resources	Reference
ChEBI	167561
ChEMBL	CHEMBL4297307
DrugBank	DB12989
FDA SRS	6YRL8BWD9H
Human Metabolome Database	HMDB0029369
PubChem	21117946
SureChEMBL	SCHEMBL21803819

Resources

Reference

ChEBI

ChEMBL

DrugBank

FDA SRS

Human Metabolome Database

HMDB0029369

PubChem

21117946

SureChEMBL

SCHEMBL21803819

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

NEOSAXITOXIN

Structure

Physicochemical Descriptors

Cross References