EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X8W4CW0QHK
EPA CompTox	DTXSID90867205

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X8W4CW0QHK

EPA CompTox

DTXSID90867205


InChI Key	MGBWNIUCAVQUCE-UHFFFAOYSA-N
Smiles	COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N3C(=O)c4ccccc4C3=O
InChI	InChI=1S/C22H20N4O5/c1-29-16-9-12(10-17(30-2)18(16)31-3)8-13-11-24-22(25-19(13)23)26-20(27)14-6-4-5-7-15(14)21(26)28/h4-7,9-11H,8H2,1-3H3,(H2,23,24,25)

InChI Key

MGBWNIUCAVQUCE-UHFFFAOYSA-N

Smiles

COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N3C(=O)c4ccccc4C3=O

InChI

InChI=1S/C22H20N4O5/c1-29-16-9-12(10-17(30-2)18(16)31-3)8-13-11-24-22(25-19(13)23)26-20(27)14-6-4-5-7-15(14)21(26)28/h4-7,9-11H,8H2,1-3H3,(H2,23,24,25)

Property Name	Value
Molecular Formula	C22H20N4O5
Molecular Weight	420.14
AlogP	2.31
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	117.6
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C22H20N4O5

Molecular Weight

420.14

AlogP

2.31

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

117.6

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	66093-35-4
NORMAN SUSDAT
FDA SRS	X8W4CW0QHK
PubChem	163307
ChemSpider	143315.0

Resources

Reference

CAS NUMBER

66093-35-4

NORMAN SUSDAT

FDA SRS

X8W4CW0QHK

PubChem

163307

ChemSpider

143315.0

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, 23^rd March 2026

TALMETOPRIM

Structure

Physicochemical Descriptors

Cross References