EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HV341VDT0L
EPA CompTox	DTXSID90233628

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HV341VDT0L

EPA CompTox

DTXSID90233628


InChI Key	FILVPVLQGMBYPS-UHFFFAOYSA-N
Smiles	CCCCCc1nccc(C)c1
InChI	InChI=1S/C11H17N/c1-3-4-5-6-11-9-10(2)7-8-12-11/h7-9H,3-6H2,1-2H3

InChI Key

FILVPVLQGMBYPS-UHFFFAOYSA-N

Smiles

CCCCCc1nccc(C)c1

InChI

InChI=1S/C11H17N/c1-3-4-5-6-11-9-10(2)7-8-12-11/h7-9H,3-6H2,1-2H3

Property Name	Value
Molecular Formula	C11H17N1
Molecular Weight	163.14
AlogP	3.12
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	12.89
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H17N1

Molecular Weight

163.14

AlogP

3.12

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

12.89

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	84625-54-7
NORMAN SUSDAT
FDA SRS	HV341VDT0L
PubChem	3020010
ChemSpider	2287028.0

Resources

Reference

CAS NUMBER

84625-54-7

NORMAN SUSDAT

FDA SRS

HV341VDT0L

PubChem

3020010

ChemSpider

2287028.0

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-METHYL-2-PENTYLPYRIDINE

Structure

Physicochemical Descriptors

Cross References