EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T87T28S609
EPA CompTox	DTXSID70870671

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T87T28S609

EPA CompTox

DTXSID70870671


InChI Key	ZDZHCHYQNPQSGG-UHFFFAOYSA-N
Smiles	C=1C=CC2=C(C1)C=CC=C2C3=CC=CC=4C=CC=CC43
InChI	InChI=1/C20H14/c1-3-11-17-15(7-1)9-5-13-19(17)20-14-6-10-16-8-2-4-12-18(16)20/h1-14H

InChI Key

ZDZHCHYQNPQSGG-UHFFFAOYSA-N

Smiles

C=1C=CC2=C(C1)C=CC=C2C3=CC=CC=4C=CC=CC43

InChI

InChI=1/C20H14/c1-3-11-17-15(7-1)9-5-13-19(17)20-14-6-10-16-8-2-4-12-18(16)20/h1-14H

Property Name	Value
Molecular Formula	C20H14
Molecular Weight	254.11
AlogP	5.66
Number of Rotational Bond	1.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C20H14

Molecular Weight

254.11

AlogP

5.66

Number of Rotational Bond

1.0

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	604-53-5
NORMAN SUSDAT
FDA SRS	T87T28S609
PubChem	11789

Resources

Reference

CAS NUMBER

604-53-5

NORMAN SUSDAT

FDA SRS

T87T28S609

PubChem

11789

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'-BINAPHTHYL

Structure

Physicochemical Descriptors

Cross References