EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YNJ78BD0AH
EPA CompTox	DTXSID1046138

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YNJ78BD0AH

EPA CompTox

DTXSID1046138


InChI Key	QMOWPJIFTHVQMB-UHFFFAOYSA-N
Smiles	CCC1(C(=O)NC(=O)N(C1=O)C(=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI	InChI=1S/C19H16N2O4/c1-2-19(14-11-7-4-8-12-14)16(23)20-18(25)21(17(19)24)15(22)13-9-5-3-6-10-13/h3-12H,2H2,1H3,(H,20,23,25)

InChI Key

QMOWPJIFTHVQMB-UHFFFAOYSA-N

Smiles

CCC1(C(=O)NC(=O)N(C1=O)C(=O)C2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C19H16N2O4/c1-2-19(14-11-7-4-8-12-14)16(23)20-18(25)21(17(19)24)15(22)13-9-5-3-6-10-13/h3-12H,2H2,1H3,(H,20,23,25)

Property Name	Value
Molecular Formula	C19H16N2O4
Molecular Weight	336.11
AlogP	3.09
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	87.04
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H16N2O4

Molecular Weight

336.11

AlogP

3.09

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

87.04

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	744-80-9
NORMAN SUSDAT
FDA SRS	YNJ78BD0AH
PubChem	12938
ChemSpider	12402.0

Resources

Reference

CAS NUMBER

744-80-9

NORMAN SUSDAT

FDA SRS

YNJ78BD0AH

PubChem

12938

ChemSpider

12402.0

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

BENZOBARBITAL

Structure

Physicochemical Descriptors

Cross References