EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
EPA CompTox	DTXSID7048748

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

EPA CompTox

DTXSID7048748


InChI Key	YTIJUXVIZLYQTB-UHFFFAOYSA-N
Smiles	OS(O)(=O)=O.CNC(NCC1=CC=CC=C1)=N/C.CNC(NCC1=CC=CC=C1)=N/C
InChI	InChI=1S/2C10H15N3.H2O4S/c21-11-10(12-2)13-8-9-6-4-3-5-7-9;1-5(2,3)4/h23-7H,8H2,1-2H3,(H2,11,12,13);(H2,1,2,3,4)

InChI Key

YTIJUXVIZLYQTB-UHFFFAOYSA-N

Smiles

OS(O)(=O)=O.CNC(NCC1=CC=CC=C1)=N/C.CNC(NCC1=CC=CC=C1)=N/C

InChI

InChI=1S/2C10H15N3.H2O4S/c2*1-11-10(12-2)13-8-9-6-4-3-5-7-9;1-5(2,3)4/h2*3-7H,8H2,1-2H3,(H2,11,12,13);(H2,1,2,3,4)

Property Name	Value
Molecular Formula	C20H32N6O4S
Molecular Weight	452.22
AlogP	1.31
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	147.44
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C20H32N6O4S

Molecular Weight

452.22

AlogP

1.31

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

147.44

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	114-85-2
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

114-85-2

NORMAN SUSDAT

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

BETHANIDINE SULFATE (2:1)

Structure

Physicochemical Descriptors

Cross References