EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	388KU8W0WX
EPA CompTox	DTXSID40233491

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

388KU8W0WX

EPA CompTox

DTXSID40233491


InChI Key	XBDOGXHLESIJJK-UHFFFAOYSA-N
Smiles	Clc1cccc(c1)C(=O)OOC(=O)c1cc(Cl)ccc1
InChI	InChI=1S/C14H8Cl2O4/c15-11-5-1-3-9(7-11)13(17)19-20-14(18)10-4-2-6-12(16)8-10/h1-8H

InChI Key

XBDOGXHLESIJJK-UHFFFAOYSA-N

Smiles

Clc1cccc(c1)C(=O)OOC(=O)c1cc(Cl)ccc1

InChI

InChI=1S/C14H8Cl2O4/c15-11-5-1-3-9(7-11)13(17)19-20-14(18)10-4-2-6-12(16)8-10/h1-8H

Property Name	Value
Molecular Formula	C14H8Cl2O4
Molecular Weight	309.98
AlogP	3.92
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	52.6
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H8Cl2O4

Molecular Weight

309.98

AlogP

3.92

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

52.6

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	845-30-7
NORMAN SUSDAT
FDA SRS	388KU8W0WX
PubChem	150857
ChemSpider	132963.0

Resources

Reference

CAS NUMBER

845-30-7

NORMAN SUSDAT

FDA SRS

388KU8W0WX

PubChem

150857

ChemSpider

132963.0

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

3,3'-DICHLORODIBENZOYL PEROXIDE

Structure

Physicochemical Descriptors

Cross References