EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RF9R6T1NUN
EPA CompTox	DTXSID20191328

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RF9R6T1NUN

EPA CompTox

DTXSID20191328


InChI Key	IEPXMKJNWPXDBP-UHFFFAOYSA-N
Smiles	CCC1(C(=O)NC(=O)NC1=O)c1ccc(O)cc1
InChI	InChI=1S/C12H12N2O4/c1-2-12(7-3-5-8(15)6-4-7)9(16)13-11(18)14-10(12)17/h3-6,15H,2H2,1H3,(H2,13,14,16,17,18)

InChI Key

IEPXMKJNWPXDBP-UHFFFAOYSA-N

Smiles

CCC1(C(=O)NC(=O)NC1=O)c1ccc(O)cc1

InChI

InChI=1S/C12H12N2O4/c1-2-12(7-3-5-8(15)6-4-7)9(16)13-11(18)14-10(12)17/h3-6,15H,2H2,1H3,(H2,13,14,16,17,18)

Property Name	Value
Molecular Formula	C12H12N2O4
Molecular Weight	248.08
AlogP	2.09
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	102.48
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H12N2O4

Molecular Weight

248.08

AlogP

2.09

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

102.48

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	379-34-0
NORMAN SUSDAT
FDA SRS	RF9R6T1NUN
PubChem	9785
ChemSpider	9402.0

Resources

Reference

CAS NUMBER

379-34-0

NORMAN SUSDAT

FDA SRS

RF9R6T1NUN

PubChem

9785

ChemSpider

9402.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4-HYDROXYPHENOBARBITAL

Structure

Physicochemical Descriptors

Cross References