EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TNN5MI5EKF
EPA CompTox	DTXSID4034948

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TNN5MI5EKF

EPA CompTox

DTXSID4034948


InChI Key	QYPNKSZPJQQLRK-UHFFFAOYSA-N
Smiles	CCc1ccc(cc1)C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChI	InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)

InChI Key

QYPNKSZPJQQLRK-UHFFFAOYSA-N

Smiles

CCc1ccc(cc1)C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C

InChI

InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)

Property Name	Value
Molecular Formula	C22H28N2O2
Molecular Weight	352.22
AlogP	4.45
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	49.41
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H28N2O2

Molecular Weight

352.22

AlogP

4.45

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

49.41

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	112410-23-8
NORMAN SUSDAT
FDA SRS	TNN5MI5EKF
PubChem	91773
ChemSpider	82870.0

Resources

Reference

CAS NUMBER

112410-23-8

NORMAN SUSDAT

FDA SRS

TNN5MI5EKF

PubChem

91773

ChemSpider

82870.0

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

TEBUFENOZIDE

Structure

Physicochemical Descriptors

Cross References