EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E8CT23P8WP
EPA CompTox	DTXSID1060059

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E8CT23P8WP

EPA CompTox

DTXSID1060059


InChI Key	PLGPSDNOLCVGSS-UHFFFAOYSA-N
Smiles	O=C1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChI	InChI=1S/C29H20O/c30-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24/h1-20H

InChI Key

PLGPSDNOLCVGSS-UHFFFAOYSA-N

Smiles

O=C1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1

InChI

InChI=1S/C29H20O/c30-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24/h1-20H

Property Name	Value
Molecular Formula	C29H20O1
Molecular Weight	384.15
AlogP	6.79
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	17.07
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C29H20O1

Molecular Weight

384.15

AlogP

6.79

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

17.07

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	479-33-4
NORMAN SUSDAT
FDA SRS	E8CT23P8WP
PubChem	68068
ChemSpider	61382.0

Resources

Reference

CAS NUMBER

479-33-4

NORMAN SUSDAT

FDA SRS

E8CT23P8WP

PubChem

68068

ChemSpider

61382.0

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...

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

Last update: Monday, 3 November 2025

2,4-CYCLOPENTADIEN-1-ONE, 2,3,4,5-TETRAPHENYL-

Structure

Physicochemical Descriptors

Cross References