EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90326423

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90326423


InChI Key	SGXPOLBQSKXTKY-UHFFFAOYSA-N
Smiles	O=C(NC1CCCCC1)Nc1ccc(Cc2ccc(NC(=O)NC3CCCCC3)cc2)cc1
InChI	InChI=1S/C27H36N4O2/c32-26(28-22-7-3-1-4-8-22)30-24-15-11-20(12-16-24)19-21-13-17-25(18-14-21)31-27(33)29-23-9-5-2-6-10-23/h11-18,22-23H,1-10,19H2,(H2,28,30,32)(H2,29,31,33)

InChI Key

SGXPOLBQSKXTKY-UHFFFAOYSA-N

Smiles

O=C(NC1CCCCC1)Nc1ccc(Cc2ccc(NC(=O)NC3CCCCC3)cc2)cc1

InChI

InChI=1S/C27H36N4O2/c32-26(28-22-7-3-1-4-8-22)30-24-15-11-20(12-16-24)19-21-13-17-25(18-14-21)31-27(33)29-23-9-5-2-6-10-23/h11-18,22-23H,1-10,19H2,(H2,28,30,32)(H2,29,31,33)

Property Name	Value
Molecular Formula	C27H36N4O2
Molecular Weight	448.28
AlogP	6.59
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	89.24
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C27H36N4O2

Molecular Weight

448.28

AlogP

6.59

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

89.24

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	58890-25-8
NORMAN SUSDAT
PubChem	352756
ChemSpider	313190.0

Resources

Reference

CAS NUMBER

58890-25-8

NORMAN SUSDAT

PubChem

352756

ChemSpider

313190.0

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

ST50987637

Structure

Physicochemical Descriptors

Cross References