EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2071079

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2071079


InChI Key	YZKPJAZHLHPYBZ-UHFFFAOYSA-N
Smiles	Oc1c(Cc2ccccc2)cc(Cc2ccccc2)cc1
InChI	InChI=1S/C20H18O/c21-20-12-11-18(13-16-7-3-1-4-8-16)15-19(20)14-17-9-5-2-6-10-17/h1-12,15,21H,13-14H2

InChI Key

YZKPJAZHLHPYBZ-UHFFFAOYSA-N

Smiles

Oc1c(Cc2ccccc2)cc(Cc2ccccc2)cc1

InChI

InChI=1S/C20H18O/c21-20-12-11-18(13-16-7-3-1-4-8-16)15-19(20)14-17-9-5-2-6-10-17/h1-12,15,21H,13-14H2

Property Name	Value
Molecular Formula	C20H18O1
Molecular Weight	274.14
AlogP	4.57
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	20.23
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C20H18O1

Molecular Weight

274.14

AlogP

4.57

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

20.23

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	68084-54-8
NORMAN SUSDAT
PubChem	106566
ChemSpider	95025.0

Resources

Reference

CAS NUMBER

68084-54-8

NORMAN SUSDAT

PubChem

106566

ChemSpider

95025.0

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

PHENOL, 2,4(OR 2,6)-BIS(PHENYLMETHYL)-

Structure

Physicochemical Descriptors

Cross References