EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	00RY4LUP2Z
EPA CompTox	DTXSID3046247

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

00RY4LUP2Z

EPA CompTox

DTXSID3046247


InChI Key	XCWZYOYOICBJOT-VBKFSLOCSA-N
Smiles	CC(NCc1ccccc1)=C/2C=CC=CC2=O
InChI	InChI=1S/C15H15NO/c1-12(14-9-5-6-10-15(14)17)16-11-13-7-3-2-4-8-13/h2-10,14H,11H2,1H3/b16-12-

InChI Key

XCWZYOYOICBJOT-VBKFSLOCSA-N

Smiles

CC(NCc1ccccc1)=C/2C=CC=CC2=O

InChI

InChI=1S/C15H15NO/c1-12(14-9-5-6-10-15(14)17)16-11-13-7-3-2-4-8-13/h2-10,14H,11H2,1H3/b16-12-

Property Name	Value
Molecular Formula	C15H15N1O1
Molecular Weight	225.12
AlogP	2.96
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	29.43
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H15N1O1

Molecular Weight

225.12

AlogP

2.96

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

29.43

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	365276-81-9
NORMAN SUSDAT
FDA SRS	00RY4LUP2Z

Resources

Reference

CAS NUMBER

365276-81-9

NORMAN SUSDAT

FDA SRS

00RY4LUP2Z

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

BAKRINE

Structure

Physicochemical Descriptors

Cross References