EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HD4T66AN22
EPA CompTox	DTXSID2069787

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HD4T66AN22

EPA CompTox

DTXSID2069787


InChI Key	WQXDZIXHDZKOGO-UHFFFAOYSA-N
Smiles	CCC(C)(C)c1cc(c(OCCCCCl)cc1)C(C)(C)CC
InChI	InChI=1S/C20H33ClO/c1-7-19(3,4)16-11-12-18(22-14-10-9-13-21)17(15-16)20(5,6)8-2/h11-12,15H,7-10,13-14H2,1-6H3

InChI Key

WQXDZIXHDZKOGO-UHFFFAOYSA-N

Smiles

CCC(C)(C)c1cc(c(OCCCCCl)cc1)C(C)(C)CC

InChI

InChI=1S/C20H33ClO/c1-7-19(3,4)16-11-12-18(22-14-10-9-13-21)17(15-16)20(5,6)8-2/h11-12,15H,7-10,13-14H2,1-6H3

Property Name	Value
Molecular Formula	C20H33Cl1O1
Molecular Weight	324.22
AlogP	6.46
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	9.23
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H33Cl1O1

Molecular Weight

324.22

AlogP

6.46

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

9.23

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	63217-25-4
NORMAN SUSDAT
FDA SRS	HD4T66AN22
PubChem	113147
ChemSpider	101408.0

Resources

Reference

CAS NUMBER

63217-25-4

NORMAN SUSDAT

FDA SRS

HD4T66AN22

PubChem

113147

ChemSpider

101408.0

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

1-(4-CHLOROBUTOXY)-2,4-BIS(1,1-DIMETHYLPROPYL)BENZENE

Structure

Physicochemical Descriptors

Cross References