EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	AL8Z8K3P6S
EPA CompTox	DTXSID9023122

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

AL8Z8K3P6S

EPA CompTox

DTXSID9023122


InChI Key	UYXAWHWODHRRMR-UHFFFAOYSA-N
Smiles	CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1
InChI	InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)

InChI Key

UYXAWHWODHRRMR-UHFFFAOYSA-N

Smiles

CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1

InChI

InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)

Property Name	Value
Molecular Formula	C12H16N2O3
Molecular Weight	236.12
AlogP	2.04
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	69.97
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H16N2O3

Molecular Weight

236.12

AlogP

2.04

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

69.97

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	56-29-1
NORMAN SUSDAT
FDA SRS	AL8Z8K3P6S
PubChem	3608
ChemSpider	3482.0

Resources

Reference

CAS NUMBER

56-29-1

NORMAN SUSDAT

FDA SRS

AL8Z8K3P6S

PubChem

3608

ChemSpider

3482.0

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

HEXOBARBITAL

Structure

Physicochemical Descriptors

Cross References