EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80868004

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80868004


InChI Key	NZJJSYLOGZGJHU-UHFFFAOYSA-N
Smiles	CCCCC(CC)COCCCNC(=O)Nc1cccc2c(NC(=O)NCCCOCC(CC)CCCC)cccc12
InChI	InChI=1S/C34H56N4O4/c1-5-9-15-27(7-3)25-41-23-13-21-35-33(39)37-31-19-11-18-30-29(31)17-12-20-32(30)38-34(40)36-22-14-24-42-26-28(8-4)16-10-6-2/h11-12,17-20,27-28H,5-10,13-16,21-26H2,1-4H3,(H2,35,37,39)(H2,36,38,40)

InChI Key

NZJJSYLOGZGJHU-UHFFFAOYSA-N

Smiles

CCCCC(CC)COCCCNC(=O)Nc1cccc2c(NC(=O)NCCCOCC(CC)CCCC)cccc12

InChI

InChI=1S/C34H56N4O4/c1-5-9-15-27(7-3)25-41-23-13-21-35-33(39)37-31-19-11-18-30-29(31)17-12-20-32(30)38-34(40)36-22-14-24-42-26-28(8-4)16-10-6-2/h11-12,17-20,27-28H,5-10,13-16,21-26H2,1-4H3,(H2,35,37,39)(H2,36,38,40)

Property Name	Value
Molecular Formula	C34H56N4O4
Molecular Weight	584.43
AlogP	8.74
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	22.0
Polar Surface Area	107.7
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C34H56N4O4

Molecular Weight

584.43

AlogP

8.74

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

22.0

Polar Surface Area

107.7

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	71216-01-8
NORMAN SUSDAT
PubChem	116757
ChemSpider	104366.0

Resources

Reference

CAS NUMBER

71216-01-8

NORMAN SUSDAT

PubChem

116757

ChemSpider

104366.0

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

UREA, N,N''-1,5-NAPHTHALENEDIYLBIS[N'-[3-[(2-ETHYLHEXYL)OXY]PROPYL]-

Structure

Physicochemical Descriptors

Cross References