EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	131049BJ6I
EPA CompTox	DTXSID80172875

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

131049BJ6I

EPA CompTox

DTXSID80172875


InChI Key	JUCNGUOYQGHBJC-UHFFFAOYSA-N
Smiles	COC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChI	InChI=1S/C9H7Cl3O3/c1-14-9(13)4-15-8-3-6(11)5(10)2-7(8)12/h2-3H,4H2,1H3

InChI Key

JUCNGUOYQGHBJC-UHFFFAOYSA-N

Smiles

COC(=O)COc1cc(Cl)c(Cl)cc1Cl

InChI

InChI=1S/C9H7Cl3O3/c1-14-9(13)4-15-8-3-6(11)5(10)2-7(8)12/h2-3H,4H2,1H3

Property Name	Value
Molecular Formula	C9H7Cl3O3
Molecular Weight	267.95
AlogP	3.2
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	35.53
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H7Cl3O3

Molecular Weight

267.95

AlogP

3.2

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

35.53

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	1928-37-6
NORMAN SUSDAT
FDA SRS	131049BJ6I
PubChem	1482
ChemSpider	1437.0

Resources

Reference

CAS NUMBER

1928-37-6

NORMAN SUSDAT

FDA SRS

131049BJ6I

PubChem

1482

ChemSpider

1437.0

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

2,4,5-T-METHYL [ISO]

Structure

Physicochemical Descriptors

Cross References