EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A60Z457SSF
EPA CompTox	DTXSID40219795

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A60Z457SSF

EPA CompTox

DTXSID40219795


InChI Key	KEDVUOWPLAHMLZ-UHFFFAOYSA-N
Smiles	[Cl-].Cc1c(CSCCNC(=NCC#C)NC#N)nc[nH]1.[H+]
InChI	InChI=1S/C12H16N6S/c1-3-4-14-12(16-8-13)15-5-6-19-7-11-10(2)17-9-18-11/h1,9H,4-7H2,2H3,(H,17,18)(H2,14,15,16)

InChI Key

KEDVUOWPLAHMLZ-UHFFFAOYSA-N

Smiles

[Cl-].Cc1c(CSCCNC(=NCC#C)NC#N)nc[nH]1.[H+]

InChI

InChI=1S/C12H16N6S/c1-3-4-14-12(16-8-13)15-5-6-19-7-11-10(2)17-9-18-11/h1,9H,4-7H2,2H3,(H,17,18)(H2,14,15,16)

Property Name	Value
Molecular Formula	C12H16N6S1
Molecular Weight	276.12
AlogP	0.6
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	88.89
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H16N6S1

Molecular Weight

276.12

AlogP

0.6

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

88.89

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	69539-53-3
NORMAN SUSDAT
FDA SRS	A60Z457SSF
PubChem	150172
ChemSpider	10608674.0

Resources

Reference

CAS NUMBER

69539-53-3

NORMAN SUSDAT

FDA SRS

A60Z457SSF

PubChem

150172

ChemSpider

10608674.0

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, 3 November 2025

ETINTIDINE

Structure

Physicochemical Descriptors

Cross References