EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0072649

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0072649


InChI Key	UREMJLRMOYIAQO-UHFFFAOYSA-N
Smiles	OC=1C=CC=2C=CC=CC2C1N=NC3=CC=C(C=C3OCC)C(C=4C=CC=CC4)C5=CC=C(N=NC6=C(O)C=CC=7C=CC=CC76)C(OCC)=C5
InChI	InChI=1/C43H36N4O4/c1-3-50-39-26-31(18-22-35(39)44-46-42-33-16-10-8-12-28(33)20-24-37(42)48)41(30-14-6-5-7-15-30)32-19-23-36(40(27-32)51-4-2)45-47-43-34-17-11-9-13-29(34)21-25-38(43)49/h5-27,41,48-49H,3-4H2,1-2H3

InChI Key

UREMJLRMOYIAQO-UHFFFAOYSA-N

Smiles

OC=1C=CC=2C=CC=CC2C1N=NC3=CC=C(C=C3OCC)C(C=4C=CC=CC4)C5=CC=C(N=NC6=C(O)C=CC=7C=CC=CC76)C(OCC)=C5

InChI

InChI=1/C43H36N4O4/c1-3-50-39-26-31(18-22-35(39)44-46-42-33-16-10-8-12-28(33)20-24-37(42)48)41(30-14-6-5-7-15-30)32-19-23-36(40(27-32)51-4-2)45-47-43-34-17-11-9-13-29(34)21-25-38(43)49/h5-27,41,48-49H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C43H36N4O4
Molecular Weight	672.27
AlogP	12.21
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	108.36
Heavy Atoms	51.0

Property Name

Value

Molecular Formula

C43H36N4O4

Molecular Weight

672.27

AlogP

12.21

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

108.36

Heavy Atoms

51.0

Resources	Reference
CAS NUMBER	72927-71-0
NORMAN SUSDAT
PubChem	166353

Resources

Reference

CAS NUMBER

72927-71-0

NORMAN SUSDAT

PubChem

166353

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

1,1'-[(PHENYLMETHYLENE)BIS[(2-ETHOXY-4,1-PHENYLENE)AZO]]BIS(2-NAPHTHOL)

Structure

Physicochemical Descriptors

Cross References