EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3MP6M2T7EM
EPA CompTox	DTXSID20181481

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3MP6M2T7EM

EPA CompTox

DTXSID20181481


InChI Key	DVMRDJHXBLTNCC-UHFFFAOYSA-N
Smiles	CCCOC(=O)COc1c(C)cc(Cl)cc1
InChI	InChI=1S/C12H15ClO3/c1-3-6-15-12(14)8-16-11-5-4-10(13)7-9(11)2/h4-5,7H,3,6,8H2,1-2H3

InChI Key

DVMRDJHXBLTNCC-UHFFFAOYSA-N

Smiles

CCCOC(=O)COc1c(C)cc(Cl)cc1

InChI

InChI=1S/C12H15ClO3/c1-3-6-15-12(14)8-16-11-5-4-10(13)7-9(11)2/h4-5,7H,3,6,8H2,1-2H3

Property Name	Value
Molecular Formula	C12H15Cl1O3
Molecular Weight	242.07
AlogP	2.98
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	35.53
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H15Cl1O3

Molecular Weight

242.07

AlogP

2.98

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

35.53

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	2698-39-7
NORMAN SUSDAT
FDA SRS	3MP6M2T7EM
PubChem	75910
ChemSpider	68415.0

Resources

Reference

CAS NUMBER

2698-39-7

NORMAN SUSDAT

FDA SRS

3MP6M2T7EM

PubChem

75910

ChemSpider

68415.0

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

PROPYL (4-CHLORO-2-METHYLPHENOXY)ACETATE

Structure

Physicochemical Descriptors

Cross References