EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KPM3RJ9MHK
EPA CompTox	DTXSID6061448

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KPM3RJ9MHK

EPA CompTox

DTXSID6061448


InChI Key	COFKFSSWMQHKMD-UHFFFAOYSA-N
Smiles	CCCCCCCCCCN(CCCCCCCCCC)CCCCCCCCCC
InChI	InChI=1S/C30H63N/c1-4-7-10-13-16-19-22-25-28-31(29-26-23-20-17-14-11-8-5-2)30-27-24-21-18-15-12-9-6-3/h4-30H2,1-3H3

InChI Key

COFKFSSWMQHKMD-UHFFFAOYSA-N

Smiles

CCCCCCCCCCN(CCCCCCCCCC)CCCCCCCCCC

InChI

InChI=1S/C30H63N/c1-4-7-10-13-16-19-22-25-28-31(29-26-23-20-17-14-11-8-5-2)30-27-24-21-18-15-12-9-6-3/h4-30H2,1-3H3

Property Name	Value
Molecular Formula	C30H63N1
Molecular Weight	437.5
AlogP	10.71
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	27.0
Polar Surface Area	3.24
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C30H63N1

Molecular Weight

437.5

AlogP

10.71

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

27.0

Polar Surface Area

3.24

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	1070-01-5
NORMAN SUSDAT
FDA SRS	KPM3RJ9MHK
PubChem	14049
ChemSpider	13430.0

Resources

Reference

CAS NUMBER

1070-01-5

NORMAN SUSDAT

FDA SRS

KPM3RJ9MHK

PubChem

14049

ChemSpider

13430.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1-DECANAMINE, N,N-DIDECYL-

Structure

Physicochemical Descriptors

Cross References