EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	43M23X81Y2
EPA CompTox	DTXSID70238358

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

43M23X81Y2

EPA CompTox

DTXSID70238358


InChI Key	BWBONKHPVHMQHE-UHFFFAOYSA-N
Smiles	CC(C)CCOc1ccc(NC(=S)Nc2ccc(OCCC(C)C)cc2)cc1
InChI	InChI=1S/C23H32N2O2S/c1-17(2)13-15-26-21-9-5-19(6-10-21)24-23(28)25-20-7-11-22(12-8-20)27-16-14-18(3)4/h5-12,17-18H,13-16H2,1-4H3,(H2,24,25,28)

InChI Key

BWBONKHPVHMQHE-UHFFFAOYSA-N

Smiles

CC(C)CCOc1ccc(NC(=S)Nc2ccc(OCCC(C)C)cc2)cc1

InChI

InChI=1S/C23H32N2O2S/c1-17(2)13-15-26-21-9-5-19(6-10-21)24-23(28)25-20-7-11-22(12-8-20)27-16-14-18(3)4/h5-12,17-18H,13-16H2,1-4H3,(H2,24,25,28)

Property Name	Value
Molecular Formula	C23H32N2O2S1
Molecular Weight	400.22
AlogP	6.35
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	42.52
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C23H32N2O2S1

Molecular Weight

400.22

AlogP

6.35

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

42.52

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	910-86-1
NORMAN SUSDAT
FDA SRS	43M23X81Y2
PubChem	3001386
ChemSpider	2272774.0

Resources

Reference

CAS NUMBER

910-86-1

NORMAN SUSDAT

FDA SRS

43M23X81Y2

PubChem

3001386

ChemSpider

2272774.0

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, 2025, gkaf1251 Read...

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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