EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4YU76GHP4Z
EPA CompTox	DTXSID30204998

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4YU76GHP4Z

EPA CompTox

DTXSID30204998


InChI Key	BPLKDVGMXNZCQO-UHFFFAOYSA-N
Smiles	O=C(OCc1ccccc1)c1ccc(OCc2ccccc2)cc1
InChI	InChI=1S/C21H18O3/c22-21(24-16-18-9-5-2-6-10-18)19-11-13-20(14-12-19)23-15-17-7-3-1-4-8-17/h1-14H,15-16H2

InChI Key

BPLKDVGMXNZCQO-UHFFFAOYSA-N

Smiles

O=C(OCc1ccccc1)c1ccc(OCc2ccccc2)cc1

InChI

InChI=1S/C21H18O3/c22-21(24-16-18-9-5-2-6-10-18)19-11-13-20(14-12-19)23-15-17-7-3-1-4-8-17/h1-14H,15-16H2

Property Name	Value
Molecular Formula	C21H18O3
Molecular Weight	318.13
AlogP	4.62
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	35.53
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H18O3

Molecular Weight

318.13

AlogP

4.62

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

35.53

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	56442-22-9
NORMAN SUSDAT
FDA SRS	4YU76GHP4Z
PubChem	91863
ChemSpider	82946.0

Resources

Reference

CAS NUMBER

56442-22-9

NORMAN SUSDAT

FDA SRS

4YU76GHP4Z

PubChem

91863

ChemSpider

82946.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

BENZYL P-(BENZYLOXY)BENZOATE

Structure

Physicochemical Descriptors

Cross References