EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O9FN212WZZ
EPA CompTox	DTXSID6022266

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O9FN212WZZ

EPA CompTox

DTXSID6022266


InChI Key	ORKQJTBYQZITLA-UHFFFAOYSA-N
Smiles	CCCCCCCCc1ccc(N)cc1
InChI	InChI=1S/C14H23N/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12H,2-8,15H2,1H3

InChI Key

ORKQJTBYQZITLA-UHFFFAOYSA-N

Smiles

CCCCCCCCc1ccc(N)cc1

InChI

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

Property Name	Value
Molecular Formula	C14H23N1
Molecular Weight	205.18
AlogP	4.17
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	26.02
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C14H23N1

Molecular Weight

205.18

AlogP

4.17

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

26.02

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	16245-79-7
NORMAN SUSDAT
FDA SRS	O9FN212WZZ
PubChem	85346
ChemSpider	21106531.0

Resources

Reference

CAS NUMBER

16245-79-7

NORMAN SUSDAT

FDA SRS

O9FN212WZZ

PubChem

85346

ChemSpider

21106531.0

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-OCTYLANILINE

Structure

Physicochemical Descriptors

Cross References