EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8LYS49KR8F
EPA CompTox	DTXSID60198992

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8LYS49KR8F

EPA CompTox

DTXSID60198992


InChI Key	XNZXHUFTLHPYJI-UHFFFAOYSA-N
Smiles	CC(C)c1c(Cl)c(C)c(Cc2c(C)c(Cl)c(cc2O)C(C)C)c(O)c1
InChI	InChI=1S/C21H26Cl2O2/c1-10(2)14-8-18(24)16(12(5)20(14)22)7-17-13(6)21(23)15(11(3)4)9-19(17)25/h8-11,24-25H,7H2,1-6H3

InChI Key

XNZXHUFTLHPYJI-UHFFFAOYSA-N

Smiles

CC(C)c1c(Cl)c(C)c(Cc2c(C)c(Cl)c(cc2O)C(C)C)c(O)c1

InChI

InChI=1S/C21H26Cl2O2/c1-10(2)14-8-18(24)16(12(5)20(14)22)7-17-13(6)21(23)15(11(3)4)9-19(17)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	50992-46-6
NORMAN SUSDAT
FDA SRS	8LYS49KR8F
PubChem	6452319
ChemSpider	4954754.0

Resources

Reference

CAS NUMBER

50992-46-6

NORMAN SUSDAT

FDA SRS

8LYS49KR8F

PubChem

6452319

ChemSpider

4954754.0

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...

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Last update: Monday, 3 November 2025

2,2'-METHYLENEBIS(4-CHLORO-5-ISOPROPYL-M-CRESOL)

Structure

Physicochemical Descriptors

Cross References