EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7V72L3X354
EPA CompTox	DTXSID1065716

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7V72L3X354

EPA CompTox

DTXSID1065716


InChI Key	DEGXTCKEZCCZOP-UHFFFAOYSA-N
Smiles	CC(C)Cc1cccnc1
InChI	InChI=1S/C9H13N/c1-8(2)6-9-4-3-5-10-7-9/h3-5,7-8H,6H2,1-2H3

InChI Key

DEGXTCKEZCCZOP-UHFFFAOYSA-N

Smiles

CC(C)Cc1cccnc1

InChI

InChI=1S/C9H13N/c1-8(2)6-9-4-3-5-10-7-9/h3-5,7-8H,6H2,1-2H3

Property Name	Value
Molecular Formula	C9H13N1
Molecular Weight	135.1
AlogP	2.28
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	12.89
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H13N1

Molecular Weight

135.1

AlogP

2.28

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

12.89

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	14159-61-6
NORMAN SUSDAT
FDA SRS	7V72L3X354
PubChem	61715
ChemSpider	55615.0

Resources

Reference

CAS NUMBER

14159-61-6

NORMAN SUSDAT

FDA SRS

7V72L3X354

PubChem

61715

ChemSpider

55615.0

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

3-ISOBUTYLPYRIDINE

Structure

Physicochemical Descriptors

Cross References