EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C235TK5BQ5
EPA CompTox	DTXSID4067149

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C235TK5BQ5

EPA CompTox

DTXSID4067149


InChI Key	AIKNSKGNNYHMPF-UHFFFAOYSA-N
Smiles	COC(=O)OCCN(CCOC(=O)OC)c1cc(C)ccc1
InChI	InChI=1S/C15H21NO6/c1-12-5-4-6-13(11-12)16(7-9-21-14(17)19-2)8-10-22-15(18)20-3/h4-6,11H,7-10H2,1-3H3

InChI Key

AIKNSKGNNYHMPF-UHFFFAOYSA-N

Smiles

COC(=O)OCCN(CCOC(=O)OC)c1cc(C)ccc1

InChI

InChI=1S/C15H21NO6/c1-12-5-4-6-13(11-12)16(7-9-21-14(17)19-2)8-10-22-15(18)20-3/h4-6,11H,7-10H2,1-3H3

Property Name	Value
Molecular Formula	C15H21N1O6
Molecular Weight	311.14
AlogP	2.37
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	7.0
Polar Surface Area	74.3
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H21N1O6

Molecular Weight

311.14

AlogP

2.37

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

7.0

Polar Surface Area

74.3

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	25790-28-7
NORMAN SUSDAT
FDA SRS	C235TK5BQ5
PubChem	117638
ChemSpider	105126.0

Resources

Reference

CAS NUMBER

25790-28-7

NORMAN SUSDAT

FDA SRS

C235TK5BQ5

PubChem

117638

ChemSpider

105126.0

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

2,4,10-TRIOXA-7-AZAUNDECAN-11-OIC ACID, 7-(3-METHYLPHENYL)-3-OXO-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References