EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PZV3P03F1U
EPA CompTox	DTXSID00165325

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PZV3P03F1U

EPA CompTox

DTXSID00165325


InChI Key	HQTNJPCZUQAYAB-UHFFFAOYSA-N
Smiles	CC(C)c1sc(COc2ccc3C(=C(C)C(=O)Oc3c2)C)nn1
InChI	InChI=1S/C17H18N2O3S/c1-9(2)16-19-18-15(23-16)8-21-12-5-6-13-10(3)11(4)17(20)22-14(13)7-12/h5-7,9H,8H2,1-4H3

InChI Key

HQTNJPCZUQAYAB-UHFFFAOYSA-N

Smiles

CC(C)c1sc(COc2ccc3C(=C(C)C(=O)Oc3c2)C)nn1

InChI

InChI=1S/C17H18N2O3S/c1-9(2)16-19-18-15(23-16)8-21-12-5-6-13-10(3)11(4)17(20)22-14(13)7-12/h5-7,9H,8H2,1-4H3

Property Name	Value
Molecular Formula	C17H18N2O3S1
Molecular Weight	330.1
AlogP	3.96
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	65.22
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H18N2O3S1

Molecular Weight

330.1

AlogP

3.96

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

65.22

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	153420-96-3
NORMAN SUSDAT
FDA SRS	PZV3P03F1U

Resources

Reference

CAS NUMBER

153420-96-3

NORMAN SUSDAT

FDA SRS

PZV3P03F1U

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

ATIBEPRONE

Structure

Physicochemical Descriptors

Cross References