EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50887166

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50887166


InChI Key	SNPZTKHTBSJNJI-UHFFFAOYSA-N
Smiles	ClCC(O)COC1=CC=C(C=C1)C(C2=CC=C(OCC(O)CCl)C=C2)C=3C=CC=CC3OCC(O)CCl
InChI	InChI=1/C28H31Cl3O6/c29-13-21(32)16-35-24-9-5-19(6-10-24)28(20-7-11-25(12-8-20)36-17-22(33)14-30)26-3-1-2-4-27(26)37-18-23(34)15-31/h1-12,21-23,28,32-34H,13-18H2

InChI Key

SNPZTKHTBSJNJI-UHFFFAOYSA-N

Smiles

ClCC(O)COC1=CC=C(C=C1)C(C2=CC=C(OCC(O)CCl)C=C2)C=3C=CC=CC3OCC(O)CCl

InChI

InChI=1/C28H31Cl3O6/c29-13-21(32)16-35-24-9-5-19(6-10-24)28(20-7-11-25(12-8-20)36-17-22(33)14-30)26-3-1-2-4-27(26)37-18-23(34)15-31/h1-12,21-23,28,32-34H,13-18H2

Property Name	Value
Molecular Formula	C28H31Cl3O6
Molecular Weight	568.12
AlogP	4.8
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	15.0
Polar Surface Area	88.38
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C28H31Cl3O6

Molecular Weight

568.12

AlogP

4.8

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

15.0

Polar Surface Area

88.38

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	68123-49-9
NORMAN SUSDAT
PubChem	109139

Resources

Reference

CAS NUMBER

68123-49-9

NORMAN SUSDAT

PubChem

109139

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

1,1'-[[[2-(3-CHLORO-2-HYDROXYPROPOXY)PHENYL]METHYLENE]BIS(4,1-PHENYLENEOXY)]BIS[3-CHLOROPROPAN-2-OL]

Structure

Physicochemical Descriptors

Cross References