EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HL580335SI
EPA CompTox	DTXSID601026293

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HL580335SI

EPA CompTox

DTXSID601026293


InChI Key	CSAUBGZZOLHVPD-UHFFFAOYSA-N
Smiles	O=C1N(CCNCCCNCCN2C(=O)c3ccc4ccccc4c3C2=O)C(=O)c5c1ccc6ccccc56
InChI	InChI=1S/C31H28N4O4/c36-28-24-12-10-20-6-1-3-8-22(20)26(24)30(38)34(28)18-16-32-14-5-15-33-17-19-35-29(37)25-13-11-21-7-2-4-9-23(21)27(25)31(35)39/h1-4,6-13,32-33H,5,14-19H2

InChI Key

CSAUBGZZOLHVPD-UHFFFAOYSA-N

Smiles

O=C1N(CCNCCCNCCN2C(=O)c3ccc4ccccc4c3C2=O)C(=O)c5c1ccc6ccccc56

InChI

InChI=1S/C31H28N4O4/c36-28-24-12-10-20-6-1-3-8-22(20)26(24)30(38)34(28)18-16-32-14-5-15-33-17-19-35-29(37)25-13-11-21-7-2-4-9-23(21)27(25)31(35)39/h1-4,6-13,32-33H,5,14-19H2

Property Name	Value
Molecular Formula	C31H28N4O4
Molecular Weight	520.21
AlogP	3.45
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	98.82
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C31H28N4O4

Molecular Weight

520.21

AlogP

3.45

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

98.82

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	162706-37-8
NORMAN SUSDAT
FDA SRS	HL580335SI

Resources

Reference

CAS NUMBER

162706-37-8

NORMAN SUSDAT

FDA SRS

HL580335SI

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

ELINAFIDE

Structure

Physicochemical Descriptors

Cross References