EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F6R7D8UJO5
EPA CompTox	DTXSID60144732

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F6R7D8UJO5

EPA CompTox

DTXSID60144732


InChI Key	HTTLBYITFHMYFK-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=O)O2
InChI	InChI=1S/C14H9NO2/c16-14-11-8-4-5-9-12(11)15-13(17-14)10-6-2-1-3-7-10/h1-9H

InChI Key

HTTLBYITFHMYFK-UHFFFAOYSA-N

Smiles

C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=O)O2

InChI

InChI=1S/C14H9NO2/c16-14-11-8-4-5-9-12(11)15-13(17-14)10-6-2-1-3-7-10/h1-9H

Property Name	Value
Molecular Formula	C14H9N1O2
Molecular Weight	223.06
AlogP	2.86
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	43.1
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H9N1O2

Molecular Weight

223.06

AlogP

2.86

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

43.1

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	1022-46-4
NORMAN SUSDAT
FDA SRS	F6R7D8UJO5
PubChem	13926
ChemSpider	13324.0

Resources

Reference

CAS NUMBER

1022-46-4

NORMAN SUSDAT

FDA SRS

F6R7D8UJO5

PubChem

13926

ChemSpider

13324.0

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, 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

2-PHENYL-3,1-BENZOXAZIN-4-ONE

Structure

Physicochemical Descriptors

Cross References