EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UK6392GD5W
EPA CompTox	DTXSID0057750

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UK6392GD5W

EPA CompTox

DTXSID0057750


InChI Key	XAPRFLSJBSXESP-UHFFFAOYSA-N
Smiles	OC(=O)c1c2ccccc2nc(c2ccccc2)c1O
InChI	InChI=1S/C16H11NO3/c18-15-13(16(19)20)11-8-4-5-9-12(11)17-14(15)10-6-2-1-3-7-10/h1-9,18H,(H,19,20)

InChI Key

XAPRFLSJBSXESP-UHFFFAOYSA-N

Smiles

OC(=O)c1c2ccccc2nc(c2ccccc2)c1O

InChI

InChI=1S/C16H11NO3/c18-15-13(16(19)20)11-8-4-5-9-12(11)17-14(15)10-6-2-1-3-7-10/h1-9,18H,(H,19,20)

Property Name	Value
Molecular Formula	C16H11N1O3
Molecular Weight	265.07
AlogP	3.31
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	70.42
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H11N1O3

Molecular Weight

265.07

AlogP

3.31

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

70.42

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	485-89-2
NORMAN SUSDAT
FDA SRS	UK6392GD5W
PubChem	10239
ChemSpider	9822.0

Resources

Reference

CAS NUMBER

485-89-2

NORMAN SUSDAT

FDA SRS

UK6392GD5W

PubChem

10239

ChemSpider

9822.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

OXYCINCHOPHEN

Structure

Physicochemical Descriptors

Cross References