EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4071346

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4071346


InChI Key	DBMMIQSHKXJATR-UHFFFAOYSA-N
Smiles	O=C(N)C1=CC=C(OC)C(N=NC2=C(O)C(=CC=3C=CC=CC23)C(=O)NC4=CC(Cl)=C(OC)C=C4OC)=C1
InChI	InChI=1/C27H23ClN4O6/c1-36-21-9-8-15(26(29)34)11-20(21)31-32-24-16-7-5-4-6-14(16)10-17(25(24)33)27(35)30-19-12-18(28)22(37-2)13-23(19)38-3/h4-13,33H,1-3H3,(H2,29,34)(H,30,35)

InChI Key

DBMMIQSHKXJATR-UHFFFAOYSA-N

Smiles

O=C(N)C1=CC=C(OC)C(N=NC2=C(O)C(=CC=3C=CC=CC23)C(=O)NC4=CC(Cl)=C(OC)C=C4OC)=C1

InChI

InChI=1/C27H23ClN4O6/c1-36-21-9-8-15(26(29)34)11-20(21)31-32-24-16-7-5-4-6-14(16)10-17(25(24)33)27(35)30-19-12-18(28)22(37-2)13-23(19)38-3/h4-13,33H,1-3H3,(H2,29,34)(H,30,35)

Property Name	Value
Molecular Formula	C27H23ClN4O6
Molecular Weight	534.13
AlogP	7.16
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	149.31
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C27H23ClN4O6

Molecular Weight

534.13

AlogP

7.16

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

149.31

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	68258-63-9
NORMAN SUSDAT
PubChem	109931

Resources

Reference

CAS NUMBER

68258-63-9

NORMAN SUSDAT

PubChem

109931

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

4-[[5-(AMINOCARBONYL)-2-METHOXYPHENYL]AZO]-N-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-HYDROXYNAPHTHALENE-2-CARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References