EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	35L5JAJ94N
EPA CompTox	DTXSID30243983

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

35L5JAJ94N

EPA CompTox

DTXSID30243983


InChI Key	QBHWPVJPWQGYDS-UHFFFAOYSA-N
Smiles	C=1C=CC(=CC1)C=2C(C=3C=CC=CC3)=C(C=4C=CC=CC4)C(C=5C=CC=CC5)=C(C=6C=CC=CC6)C2C=7C=CC=CC7
InChI	InChI=1/C42H30/c1-7-19-31(20-8-1)37-38(32-21-9-2-10-22-32)40(34-25-13-4-14-26-34)42(36-29-17-6-18-30-36)41(35-27-15-5-16-28-35)39(37)33-23-11-3-12-24-33/h1-30H

InChI Key

QBHWPVJPWQGYDS-UHFFFAOYSA-N

Smiles

C=1C=CC(=CC1)C=2C(C=3C=CC=CC3)=C(C=4C=CC=CC4)C(C=5C=CC=CC5)=C(C=6C=CC=CC6)C2C=7C=CC=CC7

InChI

InChI=1/C42H30/c1-7-19-31(20-8-1)37-38(32-21-9-2-10-22-32)40(34-25-13-4-14-26-34)42(36-29-17-6-18-30-36)41(35-27-15-5-16-28-35)39(37)33-23-11-3-12-24-33/h1-30H

Property Name	Value
Molecular Formula	C42H30
Molecular Weight	534.23
AlogP	11.69
Number of Rotational Bond	6.0
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C42H30

Molecular Weight

534.23

AlogP

11.69

Number of Rotational Bond

6.0

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	992-04-1
NORMAN SUSDAT
FDA SRS	35L5JAJ94N
PubChem	70432

Resources

Reference

CAS NUMBER

992-04-1

NORMAN SUSDAT

FDA SRS

35L5JAJ94N

PubChem

70432

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

3',4',5',6'-TETRAPHENYL-O-TERPHENYL

Structure

Physicochemical Descriptors

Cross References