EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4066337

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4066337


InChI Key	YGLJGOMFUHQSBN-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCN(CCCCCCC(C)C)CCCCCCC(C)C
InChI	InChI=1S/C27H57N/c1-25(2)19-13-7-10-16-22-28(23-17-11-8-14-20-26(3)4)24-18-12-9-15-21-27(5)6/h25-27H,7-24H2,1-6H3

InChI Key

YGLJGOMFUHQSBN-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCN(CCCCCCC(C)C)CCCCCCC(C)C

InChI

InChI=1S/C27H57N/c1-25(2)19-13-7-10-16-22-28(23-17-11-8-14-20-26(3)4)24-18-12-9-15-21-27(5)6/h25-27H,7-24H2,1-6H3

Property Name	Value
Molecular Formula	C27H57N1
Molecular Weight	395.45
AlogP	9.11
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	21.0
Polar Surface Area	3.24
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C27H57N1

Molecular Weight

395.45

AlogP

9.11

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

21.0

Polar Surface Area

3.24

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	18198-40-8
NORMAN SUSDAT
PubChem	87508

Resources

Reference

CAS NUMBER

18198-40-8

NORMAN SUSDAT

PubChem

87508

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...

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Last update: Monday, 3 November 2025

1-OCTANAMINE, 7-METHYL-N,N-BIS(7-METHYLOCTYL)-

Structure

Physicochemical Descriptors

Cross References