EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9152XLB1NY
EPA CompTox	DTXSID80866449

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9152XLB1NY

EPA CompTox

DTXSID80866449


InChI Key	FTCOKXNKPOUEFH-UHFFFAOYSA-N
Smiles	O=C1OC(C(=O)N1C=2C=C(Cl)C=C(Cl)C2)(C)COC
InChI	InChI=1/C12H11Cl2NO4/c1-12(6-18-2)10(16)15(11(17)19-12)9-4-7(13)3-8(14)5-9/h3-5H,6H2,1-2H3

InChI Key

FTCOKXNKPOUEFH-UHFFFAOYSA-N

Smiles

O=C1OC(C(=O)N1C=2C=C(Cl)C=C(Cl)C2)(C)COC

InChI

InChI=1/C12H11Cl2NO4/c1-12(6-18-2)10(16)15(11(17)19-12)9-4-7(13)3-8(14)5-9/h3-5H,6H2,1-2H3

Property Name	Value
Molecular Formula	C12H11Cl2NO4
Molecular Weight	303.01
AlogP	2.88
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	55.84
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H11Cl2NO4

Molecular Weight

303.01

AlogP

2.88

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

55.84

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	54864-61-8
NORMAN SUSDAT
FDA SRS	9152XLB1NY
PubChem	92350

Resources

Reference

CAS NUMBER

54864-61-8

NORMAN SUSDAT

FDA SRS

9152XLB1NY

PubChem

92350

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-(3,5-DICHLOROPHENYL)-5-(METHOXYMETHYL)-5-METHYLOXAZOLIDINE-2,4-DIONE

Structure

Physicochemical Descriptors

Cross References