EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R87TF75S6O
EPA CompTox	DTXSID30226897

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R87TF75S6O

EPA CompTox

DTXSID30226897


InChI Key	HHLXJTDUHFBYAU-UHFFFAOYSA-N
Smiles	CCC1(C(C)C)C(=O)NC(=O)NC1=O
InChI	InChI=1S/C9H14N2O3/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

InChI Key

HHLXJTDUHFBYAU-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C9H14N2O3/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

Property Name	Value
Molecular Formula	C9H14N2O3
Molecular Weight	198.1
AlogP	2.09
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	82.25
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H14N2O3

Molecular Weight

198.1

AlogP

2.09

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

82.25

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	76-76-6
NORMAN SUSDAT
FDA SRS	R87TF75S6O
PubChem	6455
ChemSpider	6213.0

Resources

Reference

CAS NUMBER

76-76-6

NORMAN SUSDAT

FDA SRS

R87TF75S6O

PubChem

6455

ChemSpider

6213.0

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

PROBARBITAL

Structure

Physicochemical Descriptors

Cross References