EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	AK5Q5FZH2R
EPA CompTox	DTXSID3048362

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

AK5Q5FZH2R

EPA CompTox

DTXSID3048362


InChI Key	SIXLXDIJGIWWFU-UHFFFAOYSA-N
Smiles	Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O
InChI	InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3

InChI Key

SIXLXDIJGIWWFU-UHFFFAOYSA-N

Smiles

Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O

InChI

InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3

Property Name	Value
Molecular Formula	C16H20N2O4S2
Molecular Weight	368.09
AlogP	2.57
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	106.7
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H20N2O4S2

Molecular Weight

368.09

AlogP

2.57

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

106.7

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	1098-97-1
NORMAN SUSDAT
FDA SRS	AK5Q5FZH2R
PubChem	14190
ChemSpider	13561.0

Resources

Reference

CAS NUMBER

1098-97-1

NORMAN SUSDAT

FDA SRS

AK5Q5FZH2R

PubChem

14190

ChemSpider

13561.0

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...

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

Last update: Monday, 3 November 2025

PYRITHIOXINE

Structure

Physicochemical Descriptors

Cross References