EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4SUM24TEJ8
EPA CompTox	DTXSID20175340

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4SUM24TEJ8

EPA CompTox

DTXSID20175340


InChI Key	KRAXDLMUOHFJBZ-UHFFFAOYSA-N
Smiles	Oc1c(ccc(OCCOc2ccccc2)c1)C(=O)c1ccccc1
InChI	InChI=1S/C21H18O4/c22-20-15-18(25-14-13-24-17-9-5-2-6-10-17)11-12-19(20)21(23)16-7-3-1-4-8-16/h1-12,15,22H,13-14H2

InChI Key

KRAXDLMUOHFJBZ-UHFFFAOYSA-N

Smiles

Oc1c(ccc(OCCOc2ccccc2)c1)C(=O)c1ccccc1

InChI

InChI=1S/C21H18O4/c22-20-15-18(25-14-13-24-17-9-5-2-6-10-17)11-12-19(20)21(23)16-7-3-1-4-8-16/h1-12,15,22H,13-14H2

Property Name	Value
Molecular Formula	C21H18O4
Molecular Weight	334.12
AlogP	4.08
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	55.76
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H18O4

Molecular Weight

334.12

AlogP

4.08

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

55.76

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	21112-68-5
NORMAN SUSDAT
FDA SRS	4SUM24TEJ8
PubChem	88793
ChemSpider	80123.0

Resources

Reference

CAS NUMBER

21112-68-5

NORMAN SUSDAT

FDA SRS

4SUM24TEJ8

PubChem

88793

ChemSpider

80123.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-HYDROXY-4-(2-PHENOXYETHOXY)BENZOPHENONE

Structure

Physicochemical Descriptors

Cross References