EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	8NT43GG2HA
EPA CompTox	DTXSID9022572

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

8NT43GG2HA

EPA CompTox

DTXSID9022572


InChI Key	FDQGNLOWMMVRQL-UHFFFAOYSA-N
Smiles	C=CCC1(CC=C)C(=O)NC(=O)NC1=O
InChI	InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)

InChI Key

FDQGNLOWMMVRQL-UHFFFAOYSA-N

Smiles

C=CCC1(CC=C)C(=O)NC(=O)NC1=O

InChI

InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)

Property Name	Value
Molecular Formula	C10H12N2O3
Molecular Weight	208.08
AlogP	2.17
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	82.25
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H12N2O3

Molecular Weight

208.08

AlogP

2.17

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

82.25

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	52-43-7
NORMAN SUSDAT
FDA SRS	8NT43GG2HA
PubChem	5842
ChemSpider	5635.0

Resources

Reference

CAS NUMBER

52-43-7

NORMAN SUSDAT

FDA SRS

8NT43GG2HA

PubChem

5842

ChemSpider

5635.0

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

ALLOBARBITAL

Structure

Physicochemical Descriptors

Cross References