EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5H7X2M5BA4
EPA CompTox	DTXSID40172472

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5H7X2M5BA4

EPA CompTox

DTXSID40172472


InChI Key	ZLUIDXRFWSPPCC-UHFFFAOYSA-N
Smiles	O=c1[nH]c(ccc1)c1ccccc1
InChI	InChI=1S/C11H9NO/c13-11-8-4-7-10(12-11)9-5-2-1-3-6-9/h1-8H,(H,12,13)

InChI Key

ZLUIDXRFWSPPCC-UHFFFAOYSA-N

Smiles

O=c1[nH]c(ccc1)c1ccccc1

InChI

InChI=1S/C11H9NO/c13-11-8-4-7-10(12-11)9-5-2-1-3-6-9/h1-8H,(H,12,13)

Property Name	Value
Molecular Formula	C11H9N1O1
Molecular Weight	171.07
AlogP	2.45
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	33.12
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H9N1O1

Molecular Weight

171.07

AlogP

2.45

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

33.12

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	19006-82-7
NORMAN SUSDAT
FDA SRS	5H7X2M5BA4
PubChem	87889
ChemSpider	79292.0

Resources

Reference

CAS NUMBER

19006-82-7

NORMAN SUSDAT

FDA SRS

5H7X2M5BA4

PubChem

87889

ChemSpider

79292.0

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

6-PHENYL-2-PYRIDONE

Structure

Physicochemical Descriptors

Cross References