EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8068383

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8068383


InChI Key	BCKFAEHMRREKIN-UHFFFAOYSA-N
Smiles	CCn1c(=O)c2cccc3c2c(c/c(=N/Nc2c(OC)cc(cc2)[N+](=O)[O-])/c3=O)c1=O
InChI	InChI=1S/C21H16N4O6/c1-3-24-20(27)13-6-4-5-12-18(13)14(21(24)28)10-16(19(12)26)23-22-15-8-7-11(25(29)30)9-17(15)31-2/h4-10,22H,3H2,1-2H3/b23-16-

InChI Key

BCKFAEHMRREKIN-UHFFFAOYSA-N

Smiles

CCn1c(=O)c2cccc3c2c(c/c(=N/Nc2c(OC)cc(cc2)[N+](=O)[O-])/c3=O)c1=O

InChI

InChI=1S/C21H16N4O6/c1-3-24-20(27)13-6-4-5-12-18(13)14(21(24)28)10-16(19(12)26)23-22-15-8-7-11(25(29)30)9-17(15)31-2/h4-10,22H,3H2,1-2H3/b23-16-

Property Name	Value
Molecular Formula	C21H16N4O6
Molecular Weight	420.11
AlogP	2.65
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	131.21
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C21H16N4O6

Molecular Weight

420.11

AlogP

2.65

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

131.21

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	42358-36-1
NORMAN SUSDAT
ChemSpider	7851782.0

Resources

Reference

CAS NUMBER

42358-36-1

NORMAN SUSDAT

ChemSpider

7851782.0

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

1H-BENZ[DE]ISOQUINOLINE-1,3(2H)-DIONE, 2-ETHYL-6-HYDROXY-5-[(2-METHOXY-4-NITROPHENYL)AZO]-

Structure

Physicochemical Descriptors

Cross References