EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7B8TB6FBG6
EPA CompTox	DTXSID4067937

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7B8TB6FBG6

EPA CompTox

DTXSID4067937


InChI Key	NGKIIKNJVVBNNE-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCCCCN
InChI	InChI=1S/C13H29N/c1-13(2)11-9-7-5-3-4-6-8-10-12-14/h13H,3-12,14H2,1-2H3

InChI Key

NGKIIKNJVVBNNE-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCCCCN

InChI

InChI=1S/C13H29N/c1-13(2)11-9-7-5-3-4-6-8-10-12-14/h13H,3-12,14H2,1-2H3

Property Name	Value
Molecular Formula	C13H29N1
Molecular Weight	199.23
AlogP	4.11
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	26.02
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H29N1

Molecular Weight

199.23

AlogP

4.11

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

26.02

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	35723-81-0
NORMAN SUSDAT
FDA SRS	7B8TB6FBG6
PubChem	118864
ChemSpider	106217.0

Resources

Reference

CAS NUMBER

35723-81-0

NORMAN SUSDAT

FDA SRS

7B8TB6FBG6

PubChem

118864

ChemSpider

106217.0

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

ISOTRIDECANAMINE

Structure

Physicochemical Descriptors

Cross References