EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RD49NY98YH
EPA CompTox	DTXSID20196353

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RD49NY98YH

EPA CompTox

DTXSID20196353


InChI Key	ZEMDSNVUUOCIED-UHFFFAOYSA-N
Smiles	C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC(=CC3)C=4C=CC(=CC4)C=5C=CC(=CC5)C=6C=CC=CC6
InChI	InChI=1/C36H26/c1-3-7-27(8-4-1)29-11-15-31(16-12-29)33-19-23-35(24-20-33)36-25-21-34(22-26-36)32-17-13-30(14-18-32)28-9-5-2-6-10-28/h1-26H

InChI Key

ZEMDSNVUUOCIED-UHFFFAOYSA-N

Smiles

C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC(=CC3)C=4C=CC(=CC4)C=5C=CC(=CC5)C=6C=CC=CC6

InChI

InChI=1/C36H26/c1-3-7-27(8-4-1)29-11-15-31(16-12-29)33-19-23-35(24-20-33)36-25-21-34(22-26-36)32-17-13-30(14-18-32)28-9-5-2-6-10-28/h1-26H

Property Name	Value
Molecular Formula	C36H26
Molecular Weight	458.2
AlogP	10.02
Number of Rotational Bond	5.0
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C36H26

Molecular Weight

458.2

AlogP

10.02

Number of Rotational Bond

5.0

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	4499-83-6
NORMAN SUSDAT
FDA SRS	RD49NY98YH
PubChem	78254

Resources

Reference

CAS NUMBER

4499-83-6

NORMAN SUSDAT

FDA SRS

RD49NY98YH

PubChem

78254

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

1,1':4',1'':4'',1''':4''',1'''':4'''',1'''''-SEXIPHENYL

Structure

Physicochemical Descriptors

Cross References