EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90866970

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90866970


InChI Key	NPSSNNKRWJZRQW-UHFFFAOYSA-N
Smiles	O=[N+]([O-])C1=CC(Cl)=C(N=NC=2C=C3C(=CC2C)N(CCO)C(C)(C)CC3C)C(=C1)[N+](=O)[O-]
InChI	InChI=1/C21H24ClN5O5/c1-12-7-18-15(13(2)11-21(3,4)25(18)5-6-28)10-17(12)23-24-20-16(22)8-14(26(29)30)9-19(20)27(31)32/h7-10,13,28H,5-6,11H2,1-4H3

InChI Key

NPSSNNKRWJZRQW-UHFFFAOYSA-N

Smiles

O=[N+]([O-])C1=CC(Cl)=C(N=NC=2C=C3C(=CC2C)N(CCO)C(C)(C)CC3C)C(=C1)[N+](=O)[O-]

InChI

InChI=1/C21H24ClN5O5/c1-12-7-18-15(13(2)11-21(3,4)25(18)5-6-28)10-17(12)23-24-20-16(22)8-14(26(29)30)9-19(20)27(31)32/h7-10,13,28H,5-6,11H2,1-4H3

Property Name	Value
Molecular Formula	C21H26ClN5O5
Molecular Weight	461.15
AlogP	5.96
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	134.47
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C21H26ClN5O5

Molecular Weight

461.15

AlogP

5.96

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

134.47

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	63133-84-6
NORMAN SUSDAT
PubChem	112572

Resources

Reference

CAS NUMBER

63133-84-6

NORMAN SUSDAT

PubChem

112572

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

6-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-3,4-DIHYDRO-2,2,4,7-TETRAMETHYL-2H-QUINOLINE-1-ETHANOL

Structure

Physicochemical Descriptors

Cross References