EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	03HP3QF78W
EPA CompTox	DTXSID90867826

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

03HP3QF78W

EPA CompTox

DTXSID90867826


InChI Key	FSXCVPNYCBTUSM-UHFFFAOYSA-N
Smiles	O=C(OCC(CC)CC(C)C)COC1=CC(Cl)=C(Cl)C=C1Cl
InChI	InChI=1/C16H21Cl3O3/c1-4-11(5-10(2)3)8-22-16(20)9-21-15-7-13(18)12(17)6-14(15)19/h6-7,10-11H,4-5,8-9H2,1-3H3

InChI Key

FSXCVPNYCBTUSM-UHFFFAOYSA-N

Smiles

O=C(OCC(CC)CC(C)C)COC1=CC(Cl)=C(Cl)C=C1Cl

InChI

InChI=1/C16H21Cl3O3/c1-4-11(5-10(2)3)8-22-16(20)9-21-15-7-13(18)12(17)6-14(15)19/h6-7,10-11H,4-5,8-9H2,1-3H3

Property Name	Value
Molecular Formula	C16H21Cl3O3
Molecular Weight	366.06
AlogP	5.64
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	35.53
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H21Cl3O3

Molecular Weight

366.06

AlogP

5.64

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

35.53

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	69462-12-0
NORMAN SUSDAT
FDA SRS	03HP3QF78W
PubChem	50560

Resources

Reference

CAS NUMBER

69462-12-0

NORMAN SUSDAT

FDA SRS

03HP3QF78W

PubChem

50560

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-ETHYL-4-METHYLPENTYL (2,4,5-TRICHLOROPHENOXY)ACETATE

Structure

Physicochemical Descriptors

Cross References