EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2065090

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2065090


InChI Key	HOYWVKUPOCFKOT-GZTJUZNOSA-N
Smiles	CC(=O)OC1=CC=C(C=C1)N=CC2=CC=C(C=C2)OC
InChI	InChI=1S/C16H15NO3/c1-12(18)20-16-9-5-14(6-10-16)17-11-13-3-7-15(19-2)8-4-13/h3-11H,1-2H3/b17-11+

InChI Key

HOYWVKUPOCFKOT-GZTJUZNOSA-N

Smiles

CC(=O)OC1=CC=C(C=C1)N=CC2=CC=C(C=C2)OC

InChI

InChI=1S/C16H15NO3/c1-12(18)20-16-9-5-14(6-10-16)17-11-13-3-7-15(19-2)8-4-13/h3-11H,1-2H3/b17-11+

Property Name	Value
Molecular Formula	C16H15N1O3
Molecular Weight	269.11
AlogP	3.37
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	47.89
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H15N1O3

Molecular Weight

269.11

AlogP

3.37

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

47.89

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	10484-13-6
NORMAN SUSDAT
ChemSpider	87996.0

Resources

Reference

CAS NUMBER

10484-13-6

NORMAN SUSDAT

ChemSpider

87996.0

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

PHENOL, 4-[(E)-[(4-METHOXYPHENYL)METHYLENE]AMINO]-, ACETATE (ESTER)

Structure

Physicochemical Descriptors

Cross References