EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JY9CJH2WQQ
EPA CompTox	DTXSID80206088

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JY9CJH2WQQ

EPA CompTox

DTXSID80206088


InChI Key	GBCNXGKAGMMHMV-UHFFFAOYSA-N
Smiles	CCOC(=O)C(Cc1cccnc1)C(=O)OCC
InChI	InChI=1S/C13H17NO4/c1-3-17-12(15)11(13(16)18-4-2)8-10-6-5-7-14-9-10/h5-7,9,11H,3-4,8H2,1-2H3

InChI Key

GBCNXGKAGMMHMV-UHFFFAOYSA-N

Smiles

CCOC(=O)C(Cc1cccnc1)C(=O)OCC

InChI

InChI=1S/C13H17NO4/c1-3-17-12(15)11(13(16)18-4-2)8-10-6-5-7-14-9-10/h5-7,9,11H,3-4,8H2,1-2H3

Property Name	Value
Molecular Formula	C13H17N1O4
Molecular Weight	251.12
AlogP	1.37
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	65.49
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H17N1O4

Molecular Weight

251.12

AlogP

1.37

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

65.49

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	57477-12-0
NORMAN SUSDAT
FDA SRS	JY9CJH2WQQ
PubChem	93679
ChemSpider	84562.0

Resources

Reference

CAS NUMBER

57477-12-0

NORMAN SUSDAT

FDA SRS

JY9CJH2WQQ

PubChem

93679

ChemSpider

84562.0

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

DIETHYL (3-PYRIDYLMETHYL)MALONATE

Structure

Physicochemical Descriptors

Cross References