EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I685E9Y4KA
EPA CompTox	DTXSID00198991

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I685E9Y4KA

EPA CompTox

DTXSID00198991


InChI Key	GHOQPLKDCJYBIC-UHFFFAOYSA-N
Smiles	CC(C)c1c(C)c(Cl)cc(Cc2c(O)c(C(C)C)c(C)c(Cl)c2)c1O
InChI	InChI=1S/C21H26Cl2O2/c1-10(2)18-12(5)16(22)8-14(20(18)24)7-15-9-17(23)13(6)19(11(3)4)21(15)25/h8-11,24-25H,7H2,1-6H3

InChI Key

GHOQPLKDCJYBIC-UHFFFAOYSA-N

Smiles

CC(C)c1c(C)c(Cl)cc(Cc2c(O)c(C(C)C)c(C)c(Cl)c2)c1O

InChI

InChI=1S/C21H26Cl2O2/c1-10(2)18-12(5)16(22)8-14(20(18)24)7-15-9-17(23)13(6)19(11(3)4)21(15)25/h8-11,24-25H,7H2,1-6H3

Property Name	Value
Molecular Formula	C21H26Cl2O2
Molecular Weight	380.13
AlogP	6.86
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	40.46
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H26Cl2O2

Molecular Weight

380.13

AlogP

6.86

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

40.46

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	50992-45-5
NORMAN SUSDAT
FDA SRS	I685E9Y4KA
PubChem	5256061
ChemSpider	4422089.0

Resources

Reference

CAS NUMBER

50992-45-5

NORMAN SUSDAT

FDA SRS

I685E9Y4KA

PubChem

5256061

ChemSpider

4422089.0

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

6,6'-METHYLENEBIS(4-CHLORO-2-ISOPROPYL-M-CRESOL)

Structure

Physicochemical Descriptors

Cross References