EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	22W5MDB01G
EPA CompTox	DTXSID1041845

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

22W5MDB01G

EPA CompTox

DTXSID1041845


InChI Key	WOWBFOBYOAGEEA-UHFFFAOYSA-N
Smiles	CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1N=C(S)NC(C)(C)C
InChI	InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27)

InChI Key

WOWBFOBYOAGEEA-UHFFFAOYSA-N

Smiles

CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1N=C(S)NC(C)(C)C

InChI

InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27)

Property Name	Value
Molecular Formula	C23H32N2O1S1
Molecular Weight	384.22
AlogP	7.03
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	33.62
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H32N2O1S1

Molecular Weight

384.22

AlogP

7.03

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

33.62

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	80060-09-9
NORMAN SUSDAT
FDA SRS	22W5MDB01G
PubChem	3034380
ChemSpider	2298854.0

Resources

Reference

CAS NUMBER

80060-09-9

NORMAN SUSDAT

FDA SRS

22W5MDB01G

PubChem

3034380

ChemSpider

2298854.0

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

DIAFENTHIURON

Structure

Physicochemical Descriptors

Cross References