EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID201021734

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID201021734


InChI Key	OOJFPYZBLJTFST-UHFFFAOYSA-N
Smiles	COC(=O)c1ccccc1N=CC=Cc2ccccc2
InChI	InChI=1S/C17H15NO2/c1-20-17(19)15-11-5-6-12-16(15)18-13-7-10-14-8-3-2-4-9-14/h2-13H,1H3

InChI Key

OOJFPYZBLJTFST-UHFFFAOYSA-N

Smiles

COC(=O)c1ccccc1N=CC=Cc2ccccc2

InChI

InChI=1S/C17H15NO2/c1-20-17(19)15-11-5-6-12-16(15)18-13-7-10-14-8-3-2-4-9-14/h2-13H,1H3

Property Name	Value
Molecular Formula	C17H15N1O2
Molecular Weight	265.11
AlogP	3.89
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	38.66
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H15N1O2

Molecular Weight

265.11

AlogP

3.89

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

38.66

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	94386-48-8
NORMAN SUSDAT
ChemSpider	4949249.0

Resources

Reference

CAS NUMBER

94386-48-8

NORMAN SUSDAT

ChemSpider

4949249.0

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

METHYL 2-[(3-PHENYL-2-PROPEN-1-YLIDENE)AMINO]BENZOATE

Structure

Physicochemical Descriptors

Cross References