EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WBD8BBF8JK
EPA CompTox	DTXSID20180313

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WBD8BBF8JK

EPA CompTox

DTXSID20180313


InChI Key	SJUZMXLTUGZSSQ-UHFFFAOYSA-N
Smiles	C=CCOC(=O)c1cccnc1
InChI	InChI=1S/C9H9NO2/c1-2-6-12-9(11)8-4-3-5-10-7-8/h2-5,7H,1,6H2

InChI Key

SJUZMXLTUGZSSQ-UHFFFAOYSA-N

Smiles

C=CCOC(=O)c1cccnc1

InChI

InChI=1S/C9H9NO2/c1-2-6-12-9(11)8-4-3-5-10-7-8/h2-5,7H,1,6H2

Property Name	Value
Molecular Formula	C9H9N1O2
Molecular Weight	163.06
AlogP	1.42
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	39.19
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H9N1O2

Molecular Weight

163.06

AlogP

1.42

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

39.19

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	25635-12-5
NORMAN SUSDAT
FDA SRS	WBD8BBF8JK
PubChem	117569
ChemSpider	105065.0

Resources

Reference

CAS NUMBER

25635-12-5

NORMAN SUSDAT

FDA SRS

WBD8BBF8JK

PubChem

117569

ChemSpider

105065.0

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

ALLYL NICOTINATE

Structure

Physicochemical Descriptors

Cross References