EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4JHA3J38EP
EPA CompTox	DTXSID30168768

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4JHA3J38EP

EPA CompTox

DTXSID30168768


InChI Key	LADVXQNFPXBLDY-UHFFFAOYSA-N
Smiles	OCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChI	InChI=1S/C21H20O3/c22-14-19-11-12-20(23-15-17-7-3-1-4-8-17)21(13-19)24-16-18-9-5-2-6-10-18/h1-13,22H,14-16H2

InChI Key

LADVXQNFPXBLDY-UHFFFAOYSA-N

Smiles

OCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1

InChI

InChI=1S/C21H20O3/c22-14-19-11-12-20(23-15-17-7-3-1-4-8-17)21(13-19)24-16-18-9-5-2-6-10-18/h1-13,22H,14-16H2

Property Name	Value
Molecular Formula	C21H20O3
Molecular Weight	320.14
AlogP	4.34
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	38.69
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H20O3

Molecular Weight

320.14

AlogP

4.34

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

38.69

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	1699-58-7
NORMAN SUSDAT
FDA SRS	4JHA3J38EP
PubChem	74338
ChemSpider	66934.0

Resources

Reference

CAS NUMBER

1699-58-7

NORMAN SUSDAT

FDA SRS

4JHA3J38EP

PubChem

74338

ChemSpider

66934.0

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

3,4-BIS(BENZYLOXY)BENZYL ALCOHOL

Structure

Physicochemical Descriptors

Cross References