EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8ROJ0G9HIU
EPA CompTox	DTXSID0040707

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8ROJ0G9HIU

EPA CompTox

DTXSID0040707


InChI Key	DGFTWBUZRHAHTH-UHFFFAOYSA-N
Smiles	CCCCCC1=CC=C(C=C1)N
InChI	InChI=1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3

InChI Key

DGFTWBUZRHAHTH-UHFFFAOYSA-N

Smiles

CCCCCC1=CC=C(C=C1)N

InChI

InChI=1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3

Property Name	Value
Molecular Formula	C11H17N1
Molecular Weight	163.14
AlogP	3.0
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	26.02
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H17N1

Molecular Weight

163.14

AlogP

3.0

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

26.02

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	33228-44-3
NORMAN SUSDAT
FDA SRS	8ROJ0G9HIU
PubChem	93162
ChemSpider	84106.0

Resources

Reference

CAS NUMBER

33228-44-3

NORMAN SUSDAT

FDA SRS

8ROJ0G9HIU

PubChem

93162

ChemSpider

84106.0

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-PENTYLANILINE

Structure

Physicochemical Descriptors

Cross References