EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9067697

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9067697


InChI Key	FJMZFDACASWQCW-UHFFFAOYSA-N
Smiles	Nc1c(cc(Nc2ccccc2)c2c1C(=O)c1c(cccc1)C2=O)C#N
InChI	InChI=1S/C21H13N3O2/c22-11-12-10-16(24-13-6-2-1-3-7-13)17-18(19(12)23)21(26)15-9-5-4-8-14(15)20(17)25/h1-10,24H,23H2

InChI Key

FJMZFDACASWQCW-UHFFFAOYSA-N

Smiles

Nc1c(cc(Nc2ccccc2)c2c1C(=O)c1c(cccc1)C2=O)C#N

InChI

InChI=1S/C21H13N3O2/c22-11-12-10-16(24-13-6-2-1-3-7-13)17-18(19(12)23)21(26)15-9-5-4-8-14(15)20(17)25/h1-10,24H,23H2

Property Name	Value
Molecular Formula	C21H13N3O2
Molecular Weight	339.1
AlogP	3.66
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	95.98
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H13N3O2

Molecular Weight

339.1

AlogP

3.66

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

95.98

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	32571-82-7
NORMAN SUSDAT
PubChem	122902
ChemSpider	109552.0

Resources

Reference

CAS NUMBER

32571-82-7

NORMAN SUSDAT

PubChem

122902

ChemSpider

109552.0

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-ANTHRACENECARBONITRILE, 1-AMINO-9,10-DIHYDRO-9,10-DIOXO-4-(PHENYLAMINO)-

Structure

Physicochemical Descriptors

Cross References