EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	PSRILCAZECMWDT-UHFFFAOYSA-N
Smiles	O=[N+]([O-])C1=CC(N=NC2=C(C=CC=3C=CC=CC32)NC=4C=CC=CC4)=C(O)C(=C1)[N+](=O)[O-]
InChI	InChI=1/C22H15N5O5/c28-22-19(12-16(26(29)30)13-20(22)27(31)32)24-25-21-17-9-5-4-6-14(17)10-11-18(21)23-15-7-2-1-3-8-15/h1-13,23,28H

InChI Key

PSRILCAZECMWDT-UHFFFAOYSA-N

Smiles

O=[N+]([O-])C1=CC(N=NC2=C(C=CC=3C=CC=CC32)NC=4C=CC=CC4)=C(O)C(=C1)[N+](=O)[O-]

InChI

InChI=1/C22H15N5O5/c28-22-19(12-16(26(29)30)13-20(22)27(31)32)24-25-21-17-9-5-4-6-14(17)10-11-18(21)23-15-7-2-1-3-8-15/h1-13,23,28H

Property Name	Value
Molecular Formula	C22H17N5O5
Molecular Weight	429.11
AlogP	6.52
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	143.26
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C22H17N5O5

Molecular Weight

429.11

AlogP

6.52

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

143.26

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	82980-51-6
NORMAN SUSDAT
PubChem	135570887

Resources

Reference

CAS NUMBER

82980-51-6

NORMAN SUSDAT

PubChem

135570887

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

2,4-DINITRO-6-[[2-(PHENYLAMINO)-1-NAPHTHYL]AZO]PHENOL

Structure

Physicochemical Descriptors

Cross References