EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TVZ2PX9ZJ2
EPA CompTox	DTXSID90160667

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TVZ2PX9ZJ2

EPA CompTox

DTXSID90160667


InChI Key	UMQFMEMKBWWILL-UHFFFAOYSA-N
Smiles	CCCCOC(=O)c1ccncc1
InChI	InChI=1S/C10H13NO2/c1-2-3-8-13-10(12)9-4-6-11-7-5-9/h4-7H,2-3,8H2,1H3

InChI Key

UMQFMEMKBWWILL-UHFFFAOYSA-N

Smiles

CCCCOC(=O)c1ccncc1

InChI

InChI=1S/C10H13NO2/c1-2-3-8-13-10(12)9-4-6-11-7-5-9/h4-7H,2-3,8H2,1H3

Property Name	Value
Molecular Formula	C10H13N1O2
Molecular Weight	179.09
AlogP	2.04
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	39.19
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H13N1O2

Molecular Weight

179.09

AlogP

2.04

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

39.19

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	13841-66-2
NORMAN SUSDAT
FDA SRS	TVZ2PX9ZJ2
PubChem	83769
ChemSpider	75490.0

Resources

Reference

CAS NUMBER

13841-66-2

NORMAN SUSDAT

FDA SRS

TVZ2PX9ZJ2

PubChem

83769

ChemSpider

75490.0

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

BUTYL ISONICOTINATE

Structure

Physicochemical Descriptors

Cross References