EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UMH46V5U01
EPA CompTox	DTXSID30163778

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UMH46V5U01

EPA CompTox

DTXSID30163778


InChI Key	HLFSDGLLUJUHTE-JTQLQIEISA-N
Smiles	C1CN2C[C@H](N=C2S1)c3ccccc3
InChI	InChI=1/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2

InChI Key

HLFSDGLLUJUHTE-JTQLQIEISA-N

Smiles

C1CN2C[C@H](N=C2S1)c3ccccc3

InChI

InChI=1/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2

Property Name	Value
Molecular Formula	C11H12N2S
Molecular Weight	204.07
AlogP	2.15
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	15.6
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H12N2S

Molecular Weight

204.07

AlogP

2.15

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

15.6

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	14769-74-5
NORMAN SUSDAT
FDA SRS	UMH46V5U01

Resources

Reference

CAS NUMBER

14769-74-5

NORMAN SUSDAT

FDA SRS

UMH46V5U01

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

DEXAMISOLE

Structure

Physicochemical Descriptors

Cross References