EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8427MP5VHD
EPA CompTox	DTXSID101043377

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8427MP5VHD

EPA CompTox

DTXSID101043377


InChI Key	UOYOWSGCMGEQHC-BOWDEYSNSA-N
Smiles	ClC1=CC=C(C=C1)COCC(OCC2=CC=C(Cl)C=C2)C3OC(OCC)C(O)C3OCCC
InChI	InChI=1/C25H32Cl2O6/c1-3-13-31-24-22(28)25(30-4-2)33-23(24)21(32-15-18-7-11-20(27)12-8-18)16-29-14-17-5-9-19(26)10-6-17/h5-12,21-25,28H,3-4,13-16H2,1-2H3

InChI Key

UOYOWSGCMGEQHC-BOWDEYSNSA-N

Smiles

ClC1=CC=C(C=C1)COCC(OCC2=CC=C(Cl)C=C2)C3OC(OCC)C(O)C3OCCC

InChI

InChI=1/C25H32Cl2O6/c1-3-13-31-24-22(28)25(30-4-2)33-23(24)21(32-15-18-7-11-20(27)12-8-18)16-29-14-17-5-9-19(26)10-6-17/h5-12,21-25,28H,3-4,13-16H2,1-2H3

Property Name	Value
Molecular Formula	C25H32Cl2O6
Molecular Weight	498.16
AlogP	5.01
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	66.38
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C25H32Cl2O6

Molecular Weight

498.16

AlogP

5.01

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

66.38

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	29899-95-4
NORMAN SUSDAT
FDA SRS	8427MP5VHD
PubChem	20054875

Resources

Reference

CAS NUMBER

29899-95-4

NORMAN SUSDAT

FDA SRS

8427MP5VHD

PubChem

20054875

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

CLOBENOSIDE

Structure

Physicochemical Descriptors

Cross References