EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0070653

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0070653


InChI Key	LBHPJEIHPAGFBM-UHFFFAOYSA-N
Smiles	COc1c(N/N=C/2C(=O)C(=Cc3ccccc23)C(=O)Nc2c(OC)ccc(Cl)c2)cc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C25H19ClN4O6/c1-35-21-9-7-15(26)12-19(21)27-25(32)18-11-14-5-3-4-6-17(14)23(24(18)31)29-28-20-13-16(30(33)34)8-10-22(20)36-2/h3-13,28H,1-2H3,(H,27,32)/b29-23-

InChI Key

LBHPJEIHPAGFBM-UHFFFAOYSA-N

Smiles

COc1c(N/N=C/2C(=O)C(=Cc3ccccc23)C(=O)Nc2c(OC)ccc(Cl)c2)cc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C25H19ClN4O6/c1-35-21-9-7-15(26)12-19(21)27-25(32)18-11-14-5-3-4-6-17(14)23(24(18)31)29-28-20-13-16(30(33)34)8-10-22(20)36-2/h3-13,28H,1-2H3,(H,27,32)/b29-23-

Property Name	Value
Molecular Formula	C25H19Cl1N4O6
Molecular Weight	506.1
AlogP	5.34
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	135.65
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C25H19Cl1N4O6

Molecular Weight

506.1

AlogP

5.34

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

135.65

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	67828-21-1
NORMAN SUSDAT
ChemSpider	7850733.0

Resources

Reference

CAS NUMBER

67828-21-1

NORMAN SUSDAT

ChemSpider

7850733.0

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, N-(5-CHLORO-2-METHOXYPHENYL)-3-HYDROXY-4-[(2-METHOXY-5-NITROPHENYL)AZO]-

Structure

Physicochemical Descriptors

Cross References