EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3UZ0RR6POX
EPA CompTox	DTXSID2062745

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3UZ0RR6POX

EPA CompTox

DTXSID2062745


InChI Key	ATCGHKBXRIOBDX-UHFFFAOYSA-N
Smiles	CCCCC(CCCC)c1ccncc1
InChI	InChI=1S/C14H23N/c1-3-5-7-13(8-6-4-2)14-9-11-15-12-10-14/h9-13H,3-8H2,1-2H3

InChI Key

ATCGHKBXRIOBDX-UHFFFAOYSA-N

Smiles

CCCCC(CCCC)c1ccncc1

InChI

InChI=1S/C14H23N/c1-3-5-7-13(8-6-4-2)14-9-11-15-12-10-14/h9-13H,3-8H2,1-2H3

Property Name	Value
Molecular Formula	C14H23N1
Molecular Weight	205.18
AlogP	4.55
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	12.89
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C14H23N1

Molecular Weight

205.18

AlogP

4.55

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

12.89

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	2961-47-9
NORMAN SUSDAT
FDA SRS	3UZ0RR6POX
PubChem	76296
ChemSpider	68775.0

Resources

Reference

CAS NUMBER

2961-47-9

NORMAN SUSDAT

FDA SRS

3UZ0RR6POX

PubChem

76296

ChemSpider

68775.0

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

4-(1-BUTYLPENTYL)PYRIDINE

Structure

Physicochemical Descriptors

Cross References