EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KBY4T68N3U
EPA CompTox	DTXSID00215172

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KBY4T68N3U

EPA CompTox

DTXSID00215172


InChI Key	DZFROCAXLIJHAR-UHFFFAOYSA-N
Smiles	O=C1NC=2C=CC=C3C=CC4=CC=CC1=C4C32
InChI	InChI=1/C15H9NO/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16-15)14(10)13(9)11/h1-8H,(H,16,17)

InChI Key

DZFROCAXLIJHAR-UHFFFAOYSA-N

Smiles

O=C1NC=2C=CC=C3C=CC4=CC=CC1=C4C32

InChI

InChI=1/C15H9NO/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16-15)14(10)13(9)11/h1-8H,(H,16,17)

Property Name	Value
Molecular Formula	C15H9NO
Molecular Weight	219.07
AlogP	3.68
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	33.12
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H9NO

Molecular Weight

219.07

AlogP

3.68

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

33.12

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	64884-40-8
NORMAN SUSDAT
FDA SRS	KBY4T68N3U
PubChem	612994

Resources

Reference

CAS NUMBER

64884-40-8

NORMAN SUSDAT

FDA SRS

KBY4T68N3U

PubChem

612994

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

5(4H)-THEBENIDINONE

Structure

Physicochemical Descriptors

Cross References