EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID90993735

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID90993735


InChI Key	YFKPEPUEGRCTQU-UHFFFAOYSA-M
Smiles	[Cl-].O=[N+]([O-])C1=CC=C(C(=C1)[N+](=O)[O-])C(C2=CC=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+]3=CC=C(C=C3)C(C)(C)C
InChI	InChI=1/C22H20N5O8.ClH/c1-22(2,3)14-8-10-23(11-9-14)21(17-6-4-15(24(28)29)12-19(17)26(32)33)18-7-5-16(25(30)31)13-20(18)27(34)35;/h4-13,21H,1-3H3;1H/q+1;/p-1

InChI Key

YFKPEPUEGRCTQU-UHFFFAOYSA-M

Smiles

[Cl-].O=[N+]([O-])C1=CC=C(C(=C1)[N+](=O)[O-])C(C2=CC=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+]3=CC=C(C=C3)C(C)(C)C

InChI

InChI=1/C22H20N5O8.ClH/c1-22(2,3)14-8-10-23(11-9-14)21(17-6-4-15(24(28)29)12-19(17)26(32)33)18-7-5-16(25(30)31)13-20(18)27(34)35;/h4-13,21H,1-3H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C22H24N5O8
Molecular Weight	517.1
AlogP	1.55
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	7.0
Polar Surface Area	176.44
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C22H24N5O8

Molecular Weight

517.1

AlogP

1.55

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

7.0

Polar Surface Area

176.44

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	72964-78-4
NORMAN SUSDAT
PubChem	16205282

Resources

Reference

CAS NUMBER

72964-78-4

NORMAN SUSDAT

PubChem

16205282

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

1-[BIS(2,4-DINITROPHENYL)METHYL]-4-TERT-BUTYLPYRIDINIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References