EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60168110

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60168110


InChI Key	LSDNYZKLTSRRSE-UHFFFAOYSA-N
Smiles	OC(C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChI	InChI=1S/C21H18O3/c22-20(24-16-17-10-4-1-5-11-17)21(23,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,23H,16H2

InChI Key

LSDNYZKLTSRRSE-UHFFFAOYSA-N

Smiles

OC(C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1

InChI

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

Property Name	Value
Molecular Formula	C21H18O3
Molecular Weight	318.13
AlogP	3.67
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	46.53
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H18O3

Molecular Weight

318.13

AlogP

3.67

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

46.53

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	16648-50-3
NORMAN SUSDAT
PubChem	85529
ChemSpider	77137.0

Resources

Reference

CAS NUMBER

16648-50-3

NORMAN SUSDAT

PubChem

85529

ChemSpider

77137.0

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 DIPHENYLGLYCOLATE

Structure

Physicochemical Descriptors

Cross References