EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H3L707J8Y8
EPA CompTox	DTXSID90939299

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H3L707J8Y8

EPA CompTox

DTXSID90939299


InChI Key	POVRXYLNLVVNGW-UHFFFAOYSA-N
Smiles	O=C1C=2C=CC=CC2C(C=3C=CC=CC3)=C1C=4C=CC=CC4
InChI	InChI=1/C21H14O/c22-21-18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)20(21)16-11-5-2-6-12-16/h1-14H

InChI Key

POVRXYLNLVVNGW-UHFFFAOYSA-N

Smiles

O=C1C=2C=CC=CC2C(C=3C=CC=CC3)=C1C=4C=CC=CC4

InChI

InChI=1/C21H14O/c22-21-18-14-8-7-13-17(18)19(15-9-3-1-4-10-15)20(21)16-11-5-2-6-12-16/h1-14H

Property Name	Value
Molecular Formula	C21H14O
Molecular Weight	282.1
AlogP	4.84
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C21H14O

Molecular Weight

282.1

AlogP

4.84

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	1801-42-9
NORMAN SUSDAT
FDA SRS	H3L707J8Y8
PubChem	74536

Resources

Reference

CAS NUMBER

1801-42-9

NORMAN SUSDAT

FDA SRS

H3L707J8Y8

PubChem

74536

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

2,3-DIPHENYL-1H-INDEN-1-ONE

Structure

Physicochemical Descriptors

Cross References