EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	31EPT7G9PL
EPA CompTox	DTXSID8023713

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

31EPT7G9PL

EPA CompTox

DTXSID8023713


InChI Key	XWVOEFLBOSSYGM-UHFFFAOYSA-N
Smiles	COc1cc(cc(OC)c1OC)C(=O)N1CCOCC1
InChI	InChI=1S/C14H19NO5/c1-17-11-8-10(9-12(18-2)13(11)19-3)14(16)15-4-6-20-7-5-15/h8-9H,4-7H2,1-3H3

InChI Key

XWVOEFLBOSSYGM-UHFFFAOYSA-N

Smiles

COc1cc(cc(OC)c1OC)C(=O)N1CCOCC1

InChI

InChI=1S/C14H19NO5/c1-17-11-8-10(9-12(18-2)13(11)19-3)14(16)15-4-6-20-7-5-15/h8-9H,4-7H2,1-3H3

Property Name	Value
Molecular Formula	C14H19N1O5
Molecular Weight	281.13
AlogP	1.18
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	57.23
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H19N1O5

Molecular Weight

281.13

AlogP

1.18

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

57.23

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	635-41-6
NORMAN SUSDAT
FDA SRS	31EPT7G9PL
PubChem	12478
ChemSpider	11968.0

Resources

Reference

CAS NUMBER

635-41-6

NORMAN SUSDAT

FDA SRS

31EPT7G9PL

PubChem

12478

ChemSpider

11968.0

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

TRIMETOZINE

Structure

Physicochemical Descriptors

Cross References