EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RM48ZB8PA6
EPA CompTox	DTXSID50883522

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RM48ZB8PA6

EPA CompTox

DTXSID50883522


InChI Key	SJNXJRVDSTZUFB-UHFFFAOYSA-N
Smiles	O=C(C=1C=CC=CC1)C=2C=CC=3C=CC=CC3C2
InChI	InChI=1/C17H12O/c18-17(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)12-16/h1-12H

InChI Key

SJNXJRVDSTZUFB-UHFFFAOYSA-N

Smiles

O=C(C=1C=CC=CC1)C=2C=CC=3C=CC=CC3C2

InChI

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

Property Name	Value
Molecular Formula	C17H12O
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

C17H12O

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	644-13-3
NORMAN SUSDAT
FDA SRS	RM48ZB8PA6
PubChem	69516

Resources

Reference

CAS NUMBER

644-13-3

NORMAN SUSDAT

FDA SRS

RM48ZB8PA6

PubChem

69516

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2'-BENZONAPHTHONE

Structure

Physicochemical Descriptors

Cross References