EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZD63KF82QK
EPA CompTox	DTXSID90200092

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZD63KF82QK

EPA CompTox

DTXSID90200092


InChI Key	XFASJWLBXHWUMW-UHFFFAOYSA-N
Smiles	CC(=C)N1C2=CC=CC=C2NC1=O
InChI	InChI=1S/C10H10N2O/c1-7(2)12-9-6-4-3-5-8(9)11-10(12)13/h3-6H,1H2,2H3,(H,11,13)

InChI Key

XFASJWLBXHWUMW-UHFFFAOYSA-N

Smiles

CC(=C)N1C2=CC=CC=C2NC1=O

InChI

InChI=1S/C10H10N2O/c1-7(2)12-9-6-4-3-5-8(9)11-10(12)13/h3-6H,1H2,2H3,(H,11,13)

Property Name	Value
Molecular Formula	C10H10N2O1
Molecular Weight	174.08
AlogP	2.23
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	38.05
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H10N2O1

Molecular Weight

174.08

AlogP

2.23

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

38.05

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	52099-72-6
NORMAN SUSDAT
FDA SRS	ZD63KF82QK
PubChem	100278
ChemSpider	90625.0

Resources

Reference

CAS NUMBER

52099-72-6

NORMAN SUSDAT

FDA SRS

ZD63KF82QK

PubChem

100278

ChemSpider

90625.0

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

1,3-DIHYDRO-1-(1-METHYLVINYL)-2H-BENZIMIDAZOL-2-ONE

Structure

Physicochemical Descriptors

Cross References