EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A41Z78SD75

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A41Z78SD75


InChI Key	IPVVZYZTTKHXKK-UHFFFAOYSA-N
Smiles	Cc1ccccc1OCC(COC(O)C(Cl)(Cl)Cl)OC(O)C(Cl)(Cl)Cl
InChI	InChI=1S/C14H16Cl6O5/c1-8-4-2-3-5-10(8)23-6-9(25-12(22)14(18,19)20)7-24-11(21)13(15,16)17/h2-5,9,11-12,21-22H,6-7H2,1H3

InChI Key

IPVVZYZTTKHXKK-UHFFFAOYSA-N

Smiles

Cc1ccccc1OCC(COC(O)C(Cl)(Cl)Cl)OC(O)C(Cl)(Cl)Cl

InChI

InChI=1S/C14H16Cl6O5/c1-8-4-2-3-5-10(8)23-6-9(25-12(22)14(18,19)20)7-24-11(21)13(15,16)17/h2-5,9,11-12,21-22H,6-7H2,1H3

Property Name	Value
Molecular Formula	C14H16Cl6O5
Molecular Weight	473.91
AlogP	4.15
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	68.15
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C14H16Cl6O5

Molecular Weight

473.91

AlogP

4.15

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

68.15

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	6055-48-7
NORMAN SUSDAT
FDA SRS	A41Z78SD75

Resources

Reference

CAS NUMBER

6055-48-7

NORMAN SUSDAT

FDA SRS

A41Z78SD75

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

TOLOXYCHLORINOL

Structure

Physicochemical Descriptors

Cross References