EcoDrugPlus


Keyword(s):	Persistent mobile and Toxic Substances
Molecule Category	Free-form
EPA CompTox	DTXSID4070586

Keyword(s):

Persistent mobile and Toxic Substances

Molecule Category

Free-form

EPA CompTox

DTXSID4070586


InChI Key	UTUBQSIVMXUACR-UHFFFAOYSA-N
Smiles	O=C(OC)C=1C=CC=CC1N=CCC=2C=CC=CC2
InChI	InChI=1/C16H15NO2/c1-19-16(18)14-9-5-6-10-15(14)17-12-11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3

InChI Key

UTUBQSIVMXUACR-UHFFFAOYSA-N

Smiles

O=C(OC)C=1C=CC=CC1N=CCC=2C=CC=CC2

InChI

InChI=1/C16H15NO2/c1-19-16(18)14-9-5-6-10-15(14)17-12-11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3

Property Name	Value
Molecular Formula	C16H15NO2
Molecular Weight	253.11
AlogP	3.42
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	38.66
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H15NO2

Molecular Weight

253.11

AlogP

3.42

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

38.66

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	67785-76-6
NORMAN SUSDAT
PubChem	105594

Resources

Reference

CAS NUMBER

67785-76-6

NORMAN SUSDAT

PubChem

105594

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

METHYL 2-[(2-PHENYLETHYLIDENE)AMINO]BENZOATE

Structure

Physicochemical Descriptors

Cross References