EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I8N66TH223
EPA CompTox	DTXSID9067938

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I8N66TH223

EPA CompTox

DTXSID9067938


InChI Key	DLFKJPZBBCZWOO-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCN(CCCCCCCC(C)C)CCCCCCCC(C)C
InChI	InChI=1S/C30H63N/c1-28(2)22-16-10-7-13-19-25-31(26-20-14-8-11-17-23-29(3)4)27-21-15-9-12-18-24-30(5)6/h28-30H,7-27H2,1-6H3

InChI Key

DLFKJPZBBCZWOO-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCN(CCCCCCCC(C)C)CCCCCCCC(C)C

InChI

InChI=1S/C30H63N/c1-28(2)22-16-10-7-13-19-25-31(26-20-14-8-11-17-23-29(3)4)27-21-15-9-12-18-24-30(5)6/h28-30H,7-27H2,1-6H3

Property Name	Value
Molecular Formula	C30H63N1
Molecular Weight	437.5
AlogP	10.28
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	24.0
Polar Surface Area	3.24
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C30H63N1

Molecular Weight

437.5

AlogP

10.28

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

24.0

Polar Surface Area

3.24

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	35723-89-8
NORMAN SUSDAT
FDA SRS	I8N66TH223
PubChem	118865
ChemSpider	106218.0

Resources

Reference

CAS NUMBER

35723-89-8

NORMAN SUSDAT

FDA SRS

I8N66TH223

PubChem

118865

ChemSpider

106218.0

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

ISODECANAMINE, N,N-DIISODECYL-

Structure

Physicochemical Descriptors

Cross References