EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R6QTH6872K
EPA CompTox	DTXSID5029346

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R6QTH6872K

EPA CompTox

DTXSID5029346


InChI Key	OWPJBAYCIXEHFA-UHFFFAOYSA-N
Smiles	C=1C=CC(=CC1)C=2C=CC=C(C2)C3=CC=CC(=C3)C=4C=CC=CC4
InChI	InChI=1/C24H18/c1-3-9-19(10-4-1)21-13-7-15-23(17-21)24-16-8-14-22(18-24)20-11-5-2-6-12-20/h1-18H

InChI Key

OWPJBAYCIXEHFA-UHFFFAOYSA-N

Smiles

C=1C=CC(=CC1)C=2C=CC=C(C2)C3=CC=CC(=C3)C=4C=CC=CC4

InChI

InChI=1/C24H18/c1-3-9-19(10-4-1)21-13-7-15-23(17-21)24-16-8-14-22(18-24)20-11-5-2-6-12-20/h1-18H

Property Name	Value
Molecular Formula	C24H18
Molecular Weight	306.14
AlogP	6.69
Number of Rotational Bond	3.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C24H18

Molecular Weight

306.14

AlogP

6.69

Number of Rotational Bond

3.0

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	29036-02-0
NORMAN SUSDAT
FDA SRS	R6QTH6872K
PubChem	14422

Resources

Reference

CAS NUMBER

29036-02-0

NORMAN SUSDAT

FDA SRS

R6QTH6872K

PubChem

14422

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

QUATERPHENYL

Structure

Physicochemical Descriptors

Cross References