EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ADN850L91I
EPA CompTox	DTXSID7046251

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ADN850L91I

EPA CompTox

DTXSID7046251


InChI Key	QMSJBEPHXPSJPT-UHFFFAOYSA-N
Smiles	OCC1(CO)COC(OC1)C(Cl)(Cl)Cl
InChI	InChI=1S/C7H11Cl3O4/c8-7(9,10)5-13-3-6(1-11,2-12)4-14-5/h5,11-12H,1-4H2

InChI Key

QMSJBEPHXPSJPT-UHFFFAOYSA-N

Smiles

OCC1(CO)COC(OC1)C(Cl)(Cl)Cl

InChI

InChI=1S/C7H11Cl3O4/c8-7(9,10)5-13-3-6(1-11,2-12)4-14-5/h5,11-12H,1-4H2

Property Name	Value
Molecular Formula	C7H11Cl3O4
Molecular Weight	263.97
AlogP	0.7
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	58.92
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H11Cl3O4

Molecular Weight

263.97

AlogP

0.7

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

58.92

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	5684-90-2
NORMAN SUSDAT
FDA SRS	ADN850L91I
PubChem	71839
ChemSpider	64860.0

Resources

Reference

CAS NUMBER

5684-90-2

NORMAN SUSDAT

FDA SRS

ADN850L91I

PubChem

71839

ChemSpider

64860.0

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

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Structure

Physicochemical Descriptors

Cross References