EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	644X337Z6T
EPA CompTox	DTXSID701105119

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

644X337Z6T

EPA CompTox

DTXSID701105119


InChI Key	WAXNIYHZFWRPGS-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)S(=O)(=O)OCC1COC(Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl
InChI	InChI=1S/C21H20Cl2N2O5S/c1-15-2-5-18(6-3-15)31(26,27)29-12-17-11-28-21(30-17,13-25-9-8-24-14-25)19-7-4-16(22)10-20(19)23/h2-10,14,17H,11-13H2,1H3

InChI Key

WAXNIYHZFWRPGS-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)S(=O)(=O)OCC1COC(Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl

InChI

InChI=1S/C21H20Cl2N2O5S/c1-15-2-5-18(6-3-15)31(26,27)29-12-17-11-28-21(30-17,13-25-9-8-24-14-25)19-7-4-16(22)10-20(19)23/h2-10,14,17H,11-13H2,1H3

Property Name	Value
Molecular Formula	C21H20Cl2N2O5S1
Molecular Weight	482.05
AlogP	4.17
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	7.0
Polar Surface Area	79.65
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C21H20Cl2N2O5S1

Molecular Weight

482.05

AlogP

4.17

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

7.0

Polar Surface Area

79.65

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	134071-44-6
NORMAN SUSDAT
FDA SRS	644X337Z6T
PubChem	10390553
ChemSpider	8565995.0

Resources

Reference

CAS NUMBER

134071-44-6

NORMAN SUSDAT

FDA SRS

644X337Z6T

PubChem

10390553

ChemSpider

8565995.0

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

1,3-DIOXOLANE-4-METHANOL, 2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-, 4-METHYLBENZENESULFONATE (ESTER), (2R,4R)-REL-

Structure

Physicochemical Descriptors

Cross References