EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0072306

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0072306


InChI Key	RIVGBEPCRRPCFS-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCCCCCCCCCCC)cc2)cc1
InChI	InChI=1S/C41H68N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-33-42-40(46)44-38-29-25-36(26-30-38)35-37-27-31-39(32-28-37)45-41(47)43-34-24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24,33-35H2,1-2H3,(H2,42,44,46)(H2,43,45,47)

InChI Key

RIVGBEPCRRPCFS-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCCCCCCCCCCC)cc2)cc1

InChI

InChI=1S/C41H68N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-33-42-40(46)44-38-29-25-36(26-30-38)35-37-27-31-39(32-28-37)45-41(47)43-34-24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24,33-35H2,1-2H3,(H2,42,44,46)(H2,43,45,47)

Property Name	Value
Molecular Formula	C41H68N4O2
Molecular Weight	648.53
AlogP	12.55
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	28.0
Polar Surface Area	89.24
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C41H68N4O2

Molecular Weight

648.53

AlogP

12.55

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

28.0

Polar Surface Area

89.24

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	71216-00-7
NORMAN SUSDAT
PubChem	117087
ChemSpider	104631.0

Resources

Reference

CAS NUMBER

71216-00-7

NORMAN SUSDAT

PubChem

117087

ChemSpider

104631.0

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, 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

N,N''-(METHYLENEDI-4,1-PHENYLENE)BIS[N'-TRIDECYLUREA]

Structure

Physicochemical Descriptors

Cross References