EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MN3EA7E8G9
EPA CompTox	DTXSID90168769

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MN3EA7E8G9

EPA CompTox

DTXSID90168769


InChI Key	DDAGFZBQVSGXJN-UHFFFAOYSA-N
Smiles	ClCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChI	InChI=1S/C21H19ClO2/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/h1-13H,14-16H2

InChI Key

DDAGFZBQVSGXJN-UHFFFAOYSA-N

Smiles

ClCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1

InChI

InChI=1S/C21H19ClO2/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/h1-13H,14-16H2

Property Name	Value
Molecular Formula	C21H19Cl1O2
Molecular Weight	338.11
AlogP	5.58
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	18.46
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H19Cl1O2

Molecular Weight

338.11

AlogP

5.58

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

18.46

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	1699-59-8
NORMAN SUSDAT
FDA SRS	MN3EA7E8G9
PubChem	74339
ChemSpider	13537678.0

Resources

Reference

CAS NUMBER

1699-59-8

NORMAN SUSDAT

FDA SRS

MN3EA7E8G9

PubChem

74339

ChemSpider

13537678.0

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

3,5-BIS(BENZYLOXY)-ALPHA-CHLOROTOLUENE

Structure

Physicochemical Descriptors

Cross References