EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3JE85J3HN3
EPA CompTox	DTXSID50221940

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3JE85J3HN3

EPA CompTox

DTXSID50221940


InChI Key	VWDLBAQKWPLCJR-UHFFFAOYSA-N
Smiles	Cc1ccc(OCCCCCl)cc1
InChI	InChI=1S/C11H15ClO/c1-10-4-6-11(7-5-10)13-9-3-2-8-12/h4-7H,2-3,8-9H2,1H3

InChI Key

VWDLBAQKWPLCJR-UHFFFAOYSA-N

Smiles

Cc1ccc(OCCCCCl)cc1

InChI

InChI=1S/C11H15ClO/c1-10-4-6-11(7-5-10)13-9-3-2-8-12/h4-7H,2-3,8-9H2,1H3

Property Name	Value
Molecular Formula	C11H15Cl1O1
Molecular Weight	198.08
AlogP	3.39
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	9.23
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H15Cl1O1

Molecular Weight

198.08

AlogP

3.39

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

9.23

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	71720-44-0
NORMAN SUSDAT
FDA SRS	3JE85J3HN3
PubChem	96479
ChemSpider	86200.0

Resources

Reference

CAS NUMBER

71720-44-0

NORMAN SUSDAT

FDA SRS

3JE85J3HN3

PubChem

96479

ChemSpider

86200.0

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)-4-METHYLBENZENE

Structure

Physicochemical Descriptors

Cross References