EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20888549

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20888549


InChI Key	PKKUYZUMEURUIE-UHFFFAOYSA-N
Smiles	O=C(OCC(CC)CCCC)C1=CC=C(N=CNC2=CC=C(C=C2)C(=O)OCC(CC)CCCC)C=C1
InChI	InChI=1/C31H44N2O4/c1-5-9-11-24(7-3)21-36-30(34)26-13-17-28(18-14-26)32-23-33-29-19-15-27(16-20-29)31(35)37-22-25(8-4)12-10-6-2/h13-20,23-25H,5-12,21-22H2,1-4H3,(H,32,33)

InChI Key

PKKUYZUMEURUIE-UHFFFAOYSA-N

Smiles

O=C(OCC(CC)CCCC)C1=CC=C(N=CNC2=CC=C(C=C2)C(=O)OCC(CC)CCCC)C=C1

InChI

InChI=1/C31H44N2O4/c1-5-9-11-24(7-3)21-36-30(34)26-13-17-28(18-14-26)32-23-33-29-19-15-27(16-20-29)31(35)37-22-25(8-4)12-10-6-2/h13-20,23-25H,5-12,21-22H2,1-4H3,(H,32,33)

Property Name	Value
Molecular Formula	C31H44N2O4
Molecular Weight	508.33
AlogP	8.2
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	76.99
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C31H44N2O4

Molecular Weight

508.33

AlogP

8.2

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

76.99

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	78480-23-6
NORMAN SUSDAT
PubChem	174142

Resources

Reference

CAS NUMBER

78480-23-6

NORMAN SUSDAT

PubChem

174142

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...

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Last update: Monday, 3 November 2025

2-ETHYLHEXYL 4-[[[[4-[[(2-ETHYLHEXYL)OXY]CARBONYL]PHENYL]AMINO]METHYLENE]AMINO]BENZOATE

Structure

Physicochemical Descriptors

Cross References