EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1069291

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1069291


InChI Key	OPOWLSIIXBYJDA-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc(Cl)c(NN=C2C(=O)C(=Cc3ccccc23)C(=O)Nc2cc(Cl)c(NC(=O)C3=Cc4ccccc4C(=NNc4c(Cl)cc(cc4)[N+](=O)[O-])C3=O)cc2)cc1
InChI	InChI=1S/C40H23Cl3N8O8/c41-29-17-22(44-39(54)27-15-20-5-1-3-7-25(20)35(37(27)52)48-46-33-13-10-23(50(56)57)18-30(33)42)9-12-32(29)45-40(55)28-16-21-6-2-4-8-26(21)36(38(28)53)49-47-34-14-11-24(51(58)59)19-31(34)43/h1-19,46-47H,(H,44,54)(H,45,55)/b48-35+,49-36+

InChI Key

OPOWLSIIXBYJDA-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc(Cl)c(NN=C2C(=O)C(=Cc3ccccc23)C(=O)Nc2cc(Cl)c(NC(=O)C3=Cc4ccccc4C(=NNc4c(Cl)cc(cc4)[N+](=O)[O-])C3=O)cc2)cc1

InChI

InChI=1S/C40H23Cl3N8O8/c41-29-17-22(44-39(54)27-15-20-5-1-3-7-25(20)35(37(27)52)48-46-33-13-10-23(50(56)57)18-30(33)42)9-12-32(29)45-40(55)28-16-21-6-2-4-8-26(21)36(38(28)53)49-47-34-14-11-24(51(58)59)19-31(34)43/h1-19,46-47H,(H,44,54)(H,45,55)/b48-35+,49-36+

Property Name	Value
Molecular Formula	C40H23Cl3N8O8
Molecular Weight	848.07
AlogP	9.6
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	234.38
Heavy Atoms	59.0

Property Name

Value

Molecular Formula

C40H23Cl3N8O8

Molecular Weight

848.07

AlogP

9.6

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

234.38

Heavy Atoms

59.0

Resources	Reference
CAS NUMBER	58872-62-1
NORMAN SUSDAT
ChemSpider	21161830.0

Resources

Reference

CAS NUMBER

58872-62-1

NORMAN SUSDAT

ChemSpider

21161830.0

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

2-NAPHTHALENECARBOXAMIDE, N,N'-(2-CHLORO-1,4-PHENYLENE)BIS[4-[(2-CHLORO-4-NITROPHENYL)AZO]-3-HYDROXY-

Structure

Physicochemical Descriptors

Cross References