EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	B08O4ROE04

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

B08O4ROE04


InChI Key	HUNJTTOXXSYWKE-UHFFFAOYSA-N
Smiles	[Cl-].CCl.CN(CCCCC(C#N)(c1ccccc1)c2ccccc2)CC[N+]3(C)CCOCC3
InChI	InChI=1S/C26H36N3O/c1-28(17-18-29(2)19-21-30-22-20-29)16-10-9-15-26(23-27,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-8,11-14H,9-10,15-22H2,1-2H3/q+1

InChI Key

HUNJTTOXXSYWKE-UHFFFAOYSA-N

Smiles

[Cl-].CCl.CN(CCCCC(C#N)(c1ccccc1)c2ccccc2)CC[N+]3(C)CCOCC3

InChI

InChI=1S/C26H36N3O/c1-28(17-18-29(2)19-21-30-22-20-29)16-10-9-15-26(23-27,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-8,11-14H,9-10,15-22H2,1-2H3/q+1

Property Name	Value
Molecular Formula	C26H36N3O1
Molecular Weight	406.29
AlogP	4.08
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	36.26
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C26H36N3O1

Molecular Weight

406.29

AlogP

4.08

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

36.26

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	77-12-3
NORMAN SUSDAT
FDA SRS	B08O4ROE04

Resources

Reference

CAS NUMBER

77-12-3

NORMAN SUSDAT

FDA SRS

B08O4ROE04

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

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