EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E8Y31U1TX9
EPA CompTox	DTXSID50210112

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E8Y31U1TX9

EPA CompTox

DTXSID50210112


InChI Key	MSBVBOUOMVTWKE-UHFFFAOYSA-N
Smiles	C=1C=CC=2C=C(C=CC2C1)C=3C=CC=4C=CC=CC4C3
InChI	InChI=1/C20H14/c1-3-7-17-13-19(11-9-15(17)5-1)20-12-10-16-6-2-4-8-18(16)14-20/h1-14H

InChI Key

MSBVBOUOMVTWKE-UHFFFAOYSA-N

Smiles

C=1C=CC=2C=C(C=CC2C1)C=3C=CC=4C=CC=CC4C3

InChI

InChI=1/C20H14/c1-3-7-17-13-19(11-9-15(17)5-1)20-12-10-16-6-2-4-8-18(16)14-20/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	612-78-2
NORMAN SUSDAT
FDA SRS	E8Y31U1TX9
PubChem	69166

Resources

Reference

CAS NUMBER

612-78-2

NORMAN SUSDAT

FDA SRS

E8Y31U1TX9

PubChem

69166

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

2,2'-BINAPHTHALENE

Structure

Physicochemical Descriptors

Cross References