EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FM4H76JXT8
EPA CompTox	DTXSID80992232

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FM4H76JXT8

EPA CompTox

DTXSID80992232


InChI Key	BSTITMHKRRGVPH-UHFFFAOYSA-N
Smiles	O=C(OCCC=1C=CC=CC1)C=2C=NC=CC2
InChI	InChI=1/C14H13NO2/c16-14(13-7-4-9-15-11-13)17-10-8-12-5-2-1-3-6-12/h1-7,9,11H,8,10H2

InChI Key

BSTITMHKRRGVPH-UHFFFAOYSA-N

Smiles

O=C(OCCC=1C=CC=CC1)C=2C=NC=CC2

InChI

InChI=1/C14H13NO2/c16-14(13-7-4-9-15-11-13)17-10-8-12-5-2-1-3-6-12/h1-7,9,11H,8,10H2

Property Name	Value
Molecular Formula	C14H13NO2
Molecular Weight	227.09
AlogP	2.48
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	39.19
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H13NO2

Molecular Weight

227.09

AlogP

2.48

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

39.19

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	71653-43-5
NORMAN SUSDAT
FDA SRS	FM4H76JXT8
PubChem	533065

Resources

Reference

CAS NUMBER

71653-43-5

NORMAN SUSDAT

FDA SRS

FM4H76JXT8

PubChem

533065

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

2-PHENYLETHYL NICOTINATE

Structure

Physicochemical Descriptors

Cross References