EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	64O87U613H
EPA CompTox	DTXSID80868882

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

64O87U613H

EPA CompTox

DTXSID80868882


InChI Key	BGCVNLXQFOHWMO-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCC(CCCN(C)CCc1cccc(OC)c1)(C#N)c2cc(OC)c(OC)c(OC)c2
InChI	InChI=1S/C36H56N2O4/c1-7-8-9-10-11-12-13-14-15-16-22-36(29-37,31-27-33(40-4)35(42-6)34(28-31)41-5)23-18-24-38(2)25-21-30-19-17-20-32(26-30)39-3/h17,19-20,26-28H,7-16,18,21-25H2,1-6H3

InChI Key

BGCVNLXQFOHWMO-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCC(CCCN(C)CCc1cccc(OC)c1)(C#N)c2cc(OC)c(OC)c(OC)c2

InChI

InChI=1S/C36H56N2O4/c1-7-8-9-10-11-12-13-14-15-16-22-36(29-37,31-27-33(40-4)35(42-6)34(28-31)41-5)23-18-24-38(2)25-21-30-19-17-20-32(26-30)39-3/h17,19-20,26-28H,7-16,18,21-25H2,1-6H3

Property Name	Value
Molecular Formula	C36H56N2O4
Molecular Weight	580.42
AlogP	8.75
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	23.0
Polar Surface Area	63.95
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C36H56N2O4

Molecular Weight

580.42

AlogP

8.75

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

23.0

Polar Surface Area

63.95

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	85247-76-3
NORMAN SUSDAT
FDA SRS	64O87U613H

Resources

Reference

CAS NUMBER

85247-76-3

NORMAN SUSDAT

FDA SRS

64O87U613H

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

DAGAPAMIL

Structure

Physicochemical Descriptors

Cross References