EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	25X74W976X
EPA CompTox	DTXSID9022287

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

25X74W976X

EPA CompTox

DTXSID9022287


InChI Key	WGENWPANMZLPIH-UHFFFAOYSA-N
Smiles	CCCCCCCCCCc1ccc(N)cc1
InChI	InChI=1S/C16H27N/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(17)14-12-15/h11-14H,2-10,17H2,1H3

InChI Key

WGENWPANMZLPIH-UHFFFAOYSA-N

Smiles

CCCCCCCCCCc1ccc(N)cc1

InChI

InChI=1S/C16H27N/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(17)14-12-15/h11-14H,2-10,17H2,1H3

Property Name	Value
Molecular Formula	C16H27N1
Molecular Weight	233.21
AlogP	4.95
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	26.02
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C16H27N1

Molecular Weight

233.21

AlogP

4.95

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

26.02

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	37529-30-9
NORMAN SUSDAT
FDA SRS	25X74W976X
PubChem	92309
ChemSpider	83338.0

Resources

Reference

CAS NUMBER

37529-30-9

NORMAN SUSDAT

FDA SRS

25X74W976X

PubChem

92309

ChemSpider

83338.0

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-DECYLANILINE

Structure

Physicochemical Descriptors

Cross References