EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y473A39659
EPA CompTox	DTXSID90165955

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y473A39659

EPA CompTox

DTXSID90165955


InChI Key	JCXLYAWYOTYWKM-UHFFFAOYSA-N
Smiles	C1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChI	InChI=1S/C29H22/c1-5-13-22(14-6-1)26-21-27(23-15-7-2-8-16-23)29(25-19-11-4-12-20-25)28(26)24-17-9-3-10-18-24/h1-20H,21H2

InChI Key

JCXLYAWYOTYWKM-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C29H22/c1-5-13-22(14-6-1)26-21-27(23-15-7-2-8-16-23)29(25-19-11-4-12-20-25)28(26)24-17-9-3-10-18-24/h1-20H,21H2

Property Name	Value
Molecular Formula	C29H22
Molecular Weight	370.17
AlogP	7.61
Number of Rotational Bond	4.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C29H22

Molecular Weight

370.17

AlogP

7.61

Number of Rotational Bond

4.0

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	15570-45-3
NORMAN SUSDAT
FDA SRS	Y473A39659
PubChem	84991
ChemSpider	76668.0

Resources

Reference

CAS NUMBER

15570-45-3

NORMAN SUSDAT

FDA SRS

Y473A39659

PubChem

84991

ChemSpider

76668.0

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

1,2,3,4-TETRAPHENYLCYCLOPENTA-1,3-DIENE

Structure

Physicochemical Descriptors

Cross References