EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	839184U8NM

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

839184U8NM


InChI Key	QRYWJFOBXFDERP-UHFFFAOYSA-N
Smiles	COc1cc(cc(OC)c1OC)C(=O)NCc2ccc(C)nc2N
InChI	InChI=1S/C17H21N3O4/c1-10-5-6-11(16(18)20-10)9-19-17(21)12-7-13(22-2)15(24-4)14(8-12)23-3/h5-8H,9H2,1-4H3,(H2,18,20)(H,19,21)

InChI Key

QRYWJFOBXFDERP-UHFFFAOYSA-N

Smiles

COc1cc(cc(OC)c1OC)C(=O)NCc2ccc(C)nc2N

InChI

InChI=1S/C17H21N3O4/c1-10-5-6-11(16(18)20-10)9-19-17(21)12-7-13(22-2)15(24-4)14(8-12)23-3/h5-8H,9H2,1-4H3,(H2,18,20)(H,19,21)

Property Name	Value
Molecular Formula	C17H21N3O4
Molecular Weight	331.15
AlogP	2.5
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	99.19
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H21N3O4

Molecular Weight

331.15

AlogP

2.5

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

99.19

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	5789-72-0
NORMAN SUSDAT
FDA SRS	839184U8NM

Resources

Reference

CAS NUMBER

5789-72-0

NORMAN SUSDAT

FDA SRS

839184U8NM

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

TRIMETAMIDE

Structure

Physicochemical Descriptors

Cross References