EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	26PYG9C635
EPA CompTox	DTXSID20168237

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

26PYG9C635

EPA CompTox

DTXSID20168237


InChI Key	XQCZQOSQCGDDPQ-UHFFFAOYSA-N
Smiles	C=1C=CC(=CC1)C=2C=CC=C(C2)C3=CC=CC(=C3)C=4C=CC=C(C4)C5=CC=CC=C5
InChI	InChI=1/C30H22/c1-3-10-23(11-4-1)25-14-7-16-27(20-25)29-18-9-19-30(22-29)28-17-8-15-26(21-28)24-12-5-2-6-13-24/h1-22H

InChI Key

XQCZQOSQCGDDPQ-UHFFFAOYSA-N

Smiles

C=1C=CC(=CC1)C=2C=CC=C(C2)C3=CC=CC(=C3)C=4C=CC=C(C4)C5=CC=CC=C5

InChI

InChI=1/C30H22/c1-3-10-23(11-4-1)25-14-7-16-27(20-25)29-18-9-19-30(22-29)28-17-8-15-26(21-28)24-12-5-2-6-13-24/h1-22H

Property Name	Value
Molecular Formula	C30H22
Molecular Weight	382.17
AlogP	8.35
Number of Rotational Bond	4.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C30H22

Molecular Weight

382.17

AlogP

8.35

Number of Rotational Bond

4.0

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	16716-13-5
NORMAN SUSDAT
FDA SRS	26PYG9C635
PubChem	85566

Resources

Reference

CAS NUMBER

16716-13-5

NORMAN SUSDAT

FDA SRS

26PYG9C635

PubChem

85566

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

M-QUINQUEPHENYL

Structure

Physicochemical Descriptors

Cross References