EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	984N9YTM4Y
EPA CompTox	DTXSID00864407

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

984N9YTM4Y

EPA CompTox

DTXSID00864407


InChI Key	XLOQNFNTQIRSOX-UHFFFAOYSA-N
Smiles	CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)C)N(C)C
InChI	InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3

InChI Key

XLOQNFNTQIRSOX-UHFFFAOYSA-N

Smiles

CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)C)N(C)C

InChI

InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3

Property Name	Value
Molecular Formula	C19H22N2O1S1
Molecular Weight	326.15
AlogP	4.44
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	23.55
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H22N2O1S1

Molecular Weight

326.15

AlogP

4.44

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

23.55

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	13461-01-3
NORMAN SUSDAT
FDA SRS	984N9YTM4Y
PubChem	26035
ChemSpider	24249.0

Resources

Reference

CAS NUMBER

13461-01-3

NORMAN SUSDAT

FDA SRS

984N9YTM4Y

PubChem

26035

ChemSpider

24249.0

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

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Structure

Physicochemical Descriptors

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