EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0Z8MDD38HB
EPA CompTox	DTXSID1042231

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0Z8MDD38HB

EPA CompTox

DTXSID1042231


InChI Key	KNLLPAOBVIKLDE-UHFFFAOYSA-N
Smiles	COC1=CC=C(C=C1)C(C1=C(OC)C=CC=C1)C(Cl)(Cl)Cl
InChI	InChI=1S/C16H15Cl3O2/c1-20-12-9-7-11(8-10-12)15(16(17,18)19)13-5-3-4-6-14(13)21-2/h3-10,15H,1-2H3

InChI Key

KNLLPAOBVIKLDE-UHFFFAOYSA-N

Smiles

COC1=CC=C(C=C1)C(C1=C(OC)C=CC=C1)C(Cl)(Cl)Cl

InChI

InChI=1S/C16H15Cl3O2/c1-20-12-9-7-11(8-10-12)15(16(17,18)19)13-5-3-4-6-14(13)21-2/h3-10,15H,1-2H3

Property Name	Value
Molecular Formula	C16H15Cl3O2
Molecular Weight	344.01
AlogP	5.21
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	18.46
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H15Cl3O2

Molecular Weight

344.01

AlogP

5.21

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

18.46

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	30667-99-3
NORMAN SUSDAT
FDA SRS	0Z8MDD38HB
PubChem	35405
ChemSpider	32588.0

Resources

Reference

CAS NUMBER

30667-99-3

NORMAN SUSDAT

FDA SRS

0Z8MDD38HB

PubChem

35405

ChemSpider

32588.0

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

O,P'-METHOXYCHLOR

Structure

Physicochemical Descriptors

Cross References