EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M42D353K88
EPA CompTox	DTXSID7057810

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M42D353K88

EPA CompTox

DTXSID7057810


InChI Key	LKGPZAQFNYKISK-UHFFFAOYSA-N
Smiles	O=C(OCCC)C1=CN=CN1C(C=2C=CC=CC2)C
InChI	InChI=1/C15H18N2O2/c1-3-9-19-15(18)14-10-16-11-17(14)12(2)13-7-5-4-6-8-13/h4-8,10-12H,3,9H2,1-2H3

InChI Key

LKGPZAQFNYKISK-UHFFFAOYSA-N

Smiles

O=C(OCCC)C1=CN=CN1C(C=2C=CC=CC2)C

InChI

InChI=1/C15H18N2O2/c1-3-9-19-15(18)14-10-16-11-17(14)12(2)13-7-5-4-6-8-13/h4-8,10-12H,3,9H2,1-2H3

Property Name	Value
Molecular Formula	C15H18N2O2
Molecular Weight	258.14
AlogP	3.06
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	44.12
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H18N2O2

Molecular Weight

258.14

AlogP

3.06

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

44.12

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	7036-58-0
NORMAN SUSDAT
FDA SRS	M42D353K88
PubChem	65591

Resources

Reference

CAS NUMBER

7036-58-0

NORMAN SUSDAT

FDA SRS

M42D353K88

PubChem

65591

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

PROPOXATE

Structure

Physicochemical Descriptors

Cross References