EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	408MSO5WO3
EPA CompTox	DTXSID9073917

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

408MSO5WO3

EPA CompTox

DTXSID9073917


InChI Key	SXWIAEOZZQADEY-UHFFFAOYSA-N
Smiles	c1ccc(cc1)c1cc(cc(c1)c1ccccc1)c1ccccc1
InChI	InChI=1S/C24H18/c1-4-10-19(11-5-1)22-16-23(20-12-6-2-7-13-20)18-24(17-22)21-14-8-3-9-15-21/h1-18H

InChI Key

SXWIAEOZZQADEY-UHFFFAOYSA-N

Smiles

c1ccc(cc1)c1cc(cc(c1)c1ccccc1)c1ccccc1

InChI

InChI=1S/C24H18/c1-4-10-19(11-5-1)22-16-23(20-12-6-2-7-13-20)18-24(17-22)21-14-8-3-9-15-21/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	612-71-5
NORMAN SUSDAT
FDA SRS	408MSO5WO3
PubChem	11930
ChemSpider	11436.0

Resources

Reference

CAS NUMBER

612-71-5

NORMAN SUSDAT

FDA SRS

408MSO5WO3

PubChem

11930

ChemSpider

11436.0

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...

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Last update: Monday, 3 November 2025

1,1':3',1''-TERPHENYL, 5'-PHENYL-

Structure

Physicochemical Descriptors

Cross References