EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HM496WX68T
EPA CompTox	DTXSID60191468

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HM496WX68T

EPA CompTox

DTXSID60191468


InChI Key	WEOJOGGMINAUKY-UHFFFAOYSA-N
Smiles	CCCc1ccc(C(=O)OCC)c(C)n1
InChI	InChI=1S/C12H17NO2/c1-4-6-10-7-8-11(9(3)13-10)12(14)15-5-2/h7-8H,4-6H2,1-3H3

InChI Key

WEOJOGGMINAUKY-UHFFFAOYSA-N

Smiles

CCCc1ccc(C(=O)OCC)c(C)n1

InChI

InChI=1S/C12H17NO2/c1-4-6-10-7-8-11(9(3)13-10)12(14)15-5-2/h7-8H,4-6H2,1-3H3

Property Name	Value
Molecular Formula	C12H17N1O2
Molecular Weight	207.13
AlogP	2.52
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	39.19
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H17N1O2

Molecular Weight

207.13

AlogP

2.52

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

39.19

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	38059-43-7
NORMAN SUSDAT
FDA SRS	HM496WX68T
PubChem	3015957
ChemSpider	2283992.0

Resources

Reference

CAS NUMBER

38059-43-7

NORMAN SUSDAT

FDA SRS

HM496WX68T

PubChem

3015957

ChemSpider

2283992.0

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

ETHYL 2-METHYL-6-PROPYLNICOTINATE

Structure

Physicochemical Descriptors

Cross References