EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CYN5889K4F
EPA CompTox	DTXSID5060148

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CYN5889K4F

EPA CompTox

DTXSID5060148


InChI Key	PLYHMRQAXIKUIV-UHFFFAOYSA-N
Smiles	Nc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(N)cc1
InChI	InChI=1S/C20H16N2O2/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12H,21-22H2

InChI Key

PLYHMRQAXIKUIV-UHFFFAOYSA-N

Smiles

Nc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(N)cc1

InChI

InChI=1S/C20H16N2O2/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12H,21-22H2

Property Name	Value
Molecular Formula	C20H16N2O2
Molecular Weight	316.12
AlogP	3.31
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	78.34
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H16N2O2

Molecular Weight

316.12

AlogP

3.31

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

78.34

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	509-77-3
NORMAN SUSDAT
FDA SRS	CYN5889K4F
PubChem	68183
ChemSpider	61490.0

Resources

Reference

CAS NUMBER

509-77-3

NORMAN SUSDAT

FDA SRS

CYN5889K4F

PubChem

68183

ChemSpider

61490.0

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

1(3H)-ISOBENZOFURANONE, 3,3-BIS(4-AMINOPHENYL)-

Structure

Physicochemical Descriptors

Cross References