EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30240639

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30240639


InChI Key	SUJZKVRSVRWPAQ-UHFFFAOYSA-N
Smiles	CC1=CC(C)=C(C=C1)N1C(=O)C2=CC=CC3=C(C=CC(C1=O)=C23)[N+]([O-])=O
InChI	InChI=1S/C20H14N2O4/c1-11-6-8-16(12(2)10-11)21-19(23)14-5-3-4-13-17(22(25)26)9-7-15(18(13)14)20(21)24/h3-10H,1-2H3

InChI Key

SUJZKVRSVRWPAQ-UHFFFAOYSA-N

Smiles

CC1=CC(C)=C(C=C1)N1C(=O)C2=CC=CC3=C(C=CC(C1=O)=C23)[N+]([O-])=O

InChI

InChI=1S/C20H14N2O4/c1-11-6-8-16(12(2)10-11)21-19(23)14-5-3-4-13-17(22(25)26)9-7-15(18(13)14)20(21)24/h3-10H,1-2H3

Property Name	Value
Molecular Formula	C20H14N2O4
Molecular Weight	346.1
AlogP	4.17
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	80.52
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H14N2O4

Molecular Weight

346.1

AlogP

4.17

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

80.52

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	94110-12-0
NORMAN SUSDAT
PubChem	830860
ChemSpider	725668.0

Resources

Reference

CAS NUMBER

94110-12-0

NORMAN SUSDAT

PubChem

830860

ChemSpider

725668.0

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-(2,4-DIMETHYLPHENYL)-6-NITRO-1H-BENZ(DE)ISOQUINOLINE-1,3(2H)-DIONE

Structure

Physicochemical Descriptors

Cross References