EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00329102

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00329102


InChI Key	GUOLCWNTYYOCQT-UHFFFAOYSA-N
Smiles	COc1ccc(cc1C)C(CCl)(CCl)c1ccc(OC)c(C)c1
InChI	InChI=1S/C19H22Cl2O2/c1-13-9-15(5-7-17(13)22-3)19(11-20,12-21)16-6-8-18(23-4)14(2)10-16/h5-10H,11-12H2,1-4H3

InChI Key

GUOLCWNTYYOCQT-UHFFFAOYSA-N

Smiles

COc1ccc(cc1C)C(CCl)(CCl)c1ccc(OC)c(C)c1

InChI

InChI=1S/C19H22Cl2O2/c1-13-9-15(5-7-17(13)22-3)19(11-20,12-21)16-6-8-18(23-4)14(2)10-16/h5-10H,11-12H2,1-4H3

Property Name	Value
Molecular Formula	C19H22Cl2O2
Molecular Weight	352.1
AlogP	5.08
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	18.46
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H22Cl2O2

Molecular Weight

352.1

AlogP

5.08

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

18.46

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	30668-06-5
NORMAN SUSDAT
PubChem	417357
ChemSpider	369448.0

Resources

Reference

CAS NUMBER

30668-06-5

NORMAN SUSDAT

PubChem

417357

ChemSpider

369448.0

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

1,1'-(1,3-DICHLOROPROPANE-2,2-DIYL)BIS(4-METHOXY-3-METHYLBENZENE)

Structure

Physicochemical Descriptors

Cross References