EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R10W5VXM7E
EPA CompTox	DTXSID6041347

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R10W5VXM7E

EPA CompTox

DTXSID6041347


InChI Key	GPSGZZSRFJXXBA-UHFFFAOYSA-N
Smiles	CC(C)COC(=O)COc1ccc(Cl)cc1Cl
InChI	InChI=1S/C12H14Cl2O3/c1-8(2)6-17-12(15)7-16-11-4-3-9(13)5-10(11)14/h3-5,8H,6-7H2,1-2H3

InChI Key

GPSGZZSRFJXXBA-UHFFFAOYSA-N

Smiles

CC(C)COC(=O)COc1ccc(Cl)cc1Cl

InChI

InChI=1S/C12H14Cl2O3/c1-8(2)6-17-12(15)7-16-11-4-3-9(13)5-10(11)14/h3-5,8H,6-7H2,1-2H3

Property Name	Value
Molecular Formula	C12H14Cl2O3
Molecular Weight	276.03
AlogP	3.57
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	35.53
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H14Cl2O3

Molecular Weight

276.03

AlogP

3.57

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

35.53

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	1713-15-1
NORMAN SUSDAT
FDA SRS	R10W5VXM7E
PubChem	15580
ChemSpider	14823.0

Resources

Reference

CAS NUMBER

1713-15-1

NORMAN SUSDAT

FDA SRS

R10W5VXM7E

PubChem

15580

ChemSpider

14823.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2,4-D-ISOBUTYL

Structure

Physicochemical Descriptors

Cross References