EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	52HG53W51E
EPA CompTox	DTXSID30189216

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

52HG53W51E

EPA CompTox

DTXSID30189216


InChI Key	ILORKHQGIMGDFN-UHFFFAOYSA-N
Smiles	CCC1(CC)C(=O)NC(=O)N(C1=O)c1ccccc1
InChI	InChI=1S/C14H16N2O3/c1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,15,17,19)

InChI Key

ILORKHQGIMGDFN-UHFFFAOYSA-N

Smiles

CCC1(CC)C(=O)NC(=O)N(C1=O)c1ccccc1

InChI

InChI=1S/C14H16N2O3/c1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,15,17,19)

Property Name	Value
Molecular Formula	C14H16N2O3
Molecular Weight	260.12
AlogP	2.92
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	69.97
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H16N2O3

Molecular Weight

260.12

AlogP

2.92

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

69.97

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	357-67-5
NORMAN SUSDAT
FDA SRS	52HG53W51E
PubChem	9650
ChemSpider	9271.0

Resources

Reference

CAS NUMBER

357-67-5

NORMAN SUSDAT

FDA SRS

52HG53W51E

PubChem

9650

ChemSpider

9271.0

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

PHETHARBITAL

Structure

Physicochemical Descriptors

Cross References