EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P755X4EVS8
EPA CompTox	DTXSID80209155

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P755X4EVS8

EPA CompTox

DTXSID80209155


InChI Key	AGUJUBACOOIWDV-UHFFFAOYSA-N
Smiles	Oc1c(ccc2ccccc12)c1c(O)c2c(cccc2)cc1
InChI	InChI=1S/C20H14O2/c21-19-15-7-3-1-5-13(15)9-11-17(19)18-12-10-14-6-2-4-8-16(14)20(18)22/h1-12,21-22H

InChI Key

AGUJUBACOOIWDV-UHFFFAOYSA-N

Smiles

Oc1c(ccc2ccccc12)c1c(O)c2c(cccc2)cc1

InChI

InChI=1S/C20H14O2/c21-19-15-7-3-1-5-13(15)9-11-17(19)18-12-10-14-6-2-4-8-16(14)20(18)22/h1-12,21-22H

Property Name	Value
Molecular Formula	C20H14O2
Molecular Weight	286.1
AlogP	5.07
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	40.46
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H14O2

Molecular Weight

286.1

AlogP

5.07

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

40.46

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	604-60-4
NORMAN SUSDAT
FDA SRS	P755X4EVS8
PubChem	69054
ChemSpider	62275.0

Resources

Reference

CAS NUMBER

604-60-4

NORMAN SUSDAT

FDA SRS

P755X4EVS8

PubChem

69054

ChemSpider

62275.0

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

2,2'-BINAPHTHYL-1,1'-DIOL

Structure

Physicochemical Descriptors

Cross References