EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MRB0DWF9G1
EPA CompTox	DTXSID90238815

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MRB0DWF9G1

EPA CompTox

DTXSID90238815


InChI Key	OEZDYMAFWLGKFC-UHFFFAOYSA-N
Smiles	CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1
InChI	InChI=1S/C17H19NO3/c1-3-20-14-10-11-16(21-4-2)15(12-14)18-17(19)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3,(H,18,19)

InChI Key

OEZDYMAFWLGKFC-UHFFFAOYSA-N

Smiles

CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1

InChI

InChI=1S/C17H19NO3/c1-3-20-14-10-11-16(21-4-2)15(12-14)18-17(19)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3,(H,18,19)

Property Name	Value
Molecular Formula	C17H19N1O3
Molecular Weight	285.14
AlogP	4.12
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	51.05
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H19N1O3

Molecular Weight

285.14

AlogP

4.12

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

51.05

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	92-22-8
NORMAN SUSDAT
FDA SRS	MRB0DWF9G1
PubChem	66700
ChemSpider	2406.0

Resources

Reference

CAS NUMBER

92-22-8

NORMAN SUSDAT

FDA SRS

MRB0DWF9G1

PubChem

66700

ChemSpider

2406.0

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

2',5'-DIETHOXYBENZANILIDE

Structure

Physicochemical Descriptors

Cross References