EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20201936

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20201936


InChI Key	TYZURZJBRCXDGB-UHFFFAOYSA-N
Smiles	CCN(CCOC(=O)c1ccccc1)c1ccc(C=O)cc1
InChI	InChI=1S/C18H19NO3/c1-2-19(17-10-8-15(14-20)9-11-17)12-13-22-18(21)16-6-4-3-5-7-16/h3-11,14H,2,12-13H2,1H3

InChI Key

TYZURZJBRCXDGB-UHFFFAOYSA-N

Smiles

CCN(CCOC(=O)c1ccccc1)c1ccc(C=O)cc1

InChI

InChI=1S/C18H19NO3/c1-2-19(17-10-8-15(14-20)9-11-17)12-13-22-18(21)16-6-4-3-5-7-16/h3-11,14H,2,12-13H2,1H3

Property Name	Value
Molecular Formula	C18H19N1O3
Molecular Weight	297.14
AlogP	3.18
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	46.61
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H19N1O3

Molecular Weight

297.14

AlogP

3.18

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

46.61

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	53683-41-3
NORMAN SUSDAT
PubChem	104564
ChemSpider	94399.0

Resources

Reference

CAS NUMBER

53683-41-3

NORMAN SUSDAT

PubChem

104564

ChemSpider

94399.0

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...

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Last update: Monday, 3 November 2025

2-(N-ETHYL-4-FORMYLANILINO)ETHYL BENZOATE

Structure

Physicochemical Descriptors

Cross References