EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7071995

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7071995


InChI Key	MQAMWDWKDQDPIQ-UHFFFAOYSA-N
Smiles	COc1cc(c(N/N=C/2C(=O)C(=Cc3ccccc23)C(=O)Nc2cc(ccc2)[N+](=O)[O-])cc1)[N+](=O)[O-]
InChI	InChI=1S/C24H17N5O7/c1-36-17-9-10-20(21(13-17)29(34)35)26-27-22-18-8-3-2-5-14(18)11-19(23(22)30)24(31)25-15-6-4-7-16(12-15)28(32)33/h2-13,26H,1H3,(H,25,31)/b27-22-

InChI Key

MQAMWDWKDQDPIQ-UHFFFAOYSA-N

Smiles

COc1cc(c(N/N=C/2C(=O)C(=Cc3ccccc23)C(=O)Nc2cc(ccc2)[N+](=O)[O-])cc1)[N+](=O)[O-]

InChI

InChI=1S/C24H17N5O7/c1-36-17-9-10-20(21(13-17)29(34)35)26-27-22-18-8-3-2-5-14(18)11-19(23(22)30)24(31)25-15-6-4-7-16(12-15)28(32)33/h2-13,26H,1H3,(H,25,31)/b27-22-

Property Name	Value
Molecular Formula	C24H17N5O7
Molecular Weight	487.11
AlogP	4.58
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	169.56
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C24H17N5O7

Molecular Weight

487.11

AlogP

4.58

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

169.56

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	69815-56-1
NORMAN SUSDAT
ChemSpider	7851033.0

Resources

Reference

CAS NUMBER

69815-56-1

NORMAN SUSDAT

ChemSpider

7851033.0

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...

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Last update: Monday, 3 November 2025

2-NAPHTHALENECARBOXAMIDE, 3-HYDROXY-4-[(4-METHOXY-2-NITROPHENYL)AZO]-N-(3-NITROPHENYL)-

Structure

Physicochemical Descriptors

Cross References