EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X078IAE32N
EPA CompTox	DTXSID6041345

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X078IAE32N

EPA CompTox

DTXSID6041345


InChI Key	NEVMZYLKPFGDJB-UHFFFAOYSA-N
Smiles	ClCC=CCOC(=O)COC1=C(Cl)C=C(Cl)C=C1
InChI	InChI=1S/C12H11Cl3O3/c13-5-1-2-6-17-12(16)8-18-11-4-3-9(14)7-10(11)15/h1-4,7H,5-6,8H2

InChI Key

NEVMZYLKPFGDJB-UHFFFAOYSA-N

Smiles

ClCC=CCOC(=O)COC1=C(Cl)C=C(Cl)C=C1

InChI

InChI=1S/C12H11Cl3O3/c13-5-1-2-6-17-12(16)8-18-11-4-3-9(14)7-10(11)15/h1-4,7H,5-6,8H2

Property Name	Value
Molecular Formula	C12H11Cl3O3
Molecular Weight	307.98
AlogP	3.71
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	35.53
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H11Cl3O3

Molecular Weight

307.98

AlogP

3.71

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

35.53

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	2971-38-2
NORMAN SUSDAT
FDA SRS	X078IAE32N

Resources

Reference

CAS NUMBER

2971-38-2

NORMAN SUSDAT

FDA SRS

X078IAE32N

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

2,4-D CHLOROCROTYL ESTER

Structure

Physicochemical Descriptors

Cross References