EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7T55R2BB8X
EPA CompTox	DTXSID80214401

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7T55R2BB8X

EPA CompTox

DTXSID80214401


InChI Key	CXAYOCVHDCXPAI-UHFFFAOYSA-N
Smiles	O=C(c1ccccc1)c1cccc2c1cccc2
InChI	InChI=1S/C17H12O/c18-17(14-8-2-1-3-9-14)16-12-6-10-13-7-4-5-11-15(13)16/h1-12H

InChI Key

CXAYOCVHDCXPAI-UHFFFAOYSA-N

Smiles

O=C(c1ccccc1)c1cccc2c1cccc2

InChI

InChI=1S/C17H12O/c18-17(14-8-2-1-3-9-14)16-12-6-10-13-7-4-5-11-15(13)16/h1-12H

Property Name	Value
Molecular Formula	C17H12O1
Molecular Weight	232.09
AlogP	4.07
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C17H12O1

Molecular Weight

232.09

AlogP

4.07

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	642-29-5
NORMAN SUSDAT
FDA SRS	7T55R2BB8X
PubChem	69503
ChemSpider	62709.0

Resources

Reference

CAS NUMBER

642-29-5

NORMAN SUSDAT

FDA SRS

7T55R2BB8X

PubChem

69503

ChemSpider

62709.0

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

NAPHTHYL PHENYL KETONE

Structure

Physicochemical Descriptors

Cross References