EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GFR227X6YY
EPA CompTox	DTXSID00226900

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GFR227X6YY

EPA CompTox

DTXSID00226900


InChI Key	LSAOZCAKUIANSQ-UHFFFAOYSA-N
Smiles	CC1(C(=O)NC(=O)NC1=O)c1ccccc1
InChI	InChI=1S/C11H10N2O3/c1-11(7-5-3-2-4-6-7)8(14)12-10(16)13-9(11)15/h2-6H,1H3,(H2,12,13,14,15,16)

InChI Key

LSAOZCAKUIANSQ-UHFFFAOYSA-N

Smiles

CC1(C(=O)NC(=O)NC1=O)c1ccccc1

InChI

InChI=1S/C11H10N2O3/c1-11(7-5-3-2-4-6-7)8(14)12-10(16)13-9(11)15/h2-6H,1H3,(H2,12,13,14,15,16)

Property Name	Value
Molecular Formula	C11H10N2O3
Molecular Weight	218.07
AlogP	1.99
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	82.25
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H10N2O3

Molecular Weight

218.07

AlogP

1.99

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

82.25

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	76-94-8
NORMAN SUSDAT
FDA SRS	GFR227X6YY
PubChem	66160
ChemSpider	59547.0

Resources

Reference

CAS NUMBER

76-94-8

NORMAN SUSDAT

FDA SRS

GFR227X6YY

PubChem

66160

ChemSpider

59547.0

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

PHENYLMETHYLBARBITURIC ACID

Structure

Physicochemical Descriptors

Cross References