EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R83UUH7Q8C
EPA CompTox	DTXSID3035004

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R83UUH7Q8C

EPA CompTox

DTXSID3035004


InChI Key	BXKKQFGRMSOANI-UHFFFAOYNA-N
Smiles	CON(C)C(=O)Nc1ccc(Oc2ccc3c(OC(C)(CC3(C)C)OC)c2)cc1
InChI	InChI=1S/C22H28N2O5/c1-21(2)14-22(3,26-5)29-19-13-17(11-12-18(19)21)28-16-9-7-15(8-10-16)23-20(25)24(4)27-6/h7-13H,14H2,1-6H3,(H,23,25)/t22-/m0/s1

InChI Key

BXKKQFGRMSOANI-UHFFFAOYNA-N

Smiles

CON(C)C(=O)Nc1ccc(Oc2ccc3c(OC(C)(CC3(C)C)OC)c2)cc1

InChI

InChI=1S/C22H28N2O5/c1-21(2)14-22(3,26-5)29-19-13-17(11-12-18(19)21)28-16-9-7-15(8-10-16)23-20(25)24(4)27-6/h7-13H,14H2,1-6H3,(H,23,25)/t22-/m0/s1

Property Name	Value
Molecular Formula	C22H28N2O5
Molecular Weight	400.2
AlogP	4.93
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	69.26
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C22H28N2O5

Molecular Weight

400.2

AlogP

4.93

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

69.26

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	111578-32-6
NORMAN SUSDAT
FDA SRS	R83UUH7Q8C
ChemSpider	10469330.0

Resources

Reference

CAS NUMBER

111578-32-6

NORMAN SUSDAT

FDA SRS

R83UUH7Q8C

ChemSpider

10469330.0

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

METOBENZURON

Structure

Physicochemical Descriptors

Cross References