EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H58165YO91
EPA CompTox	DTXSID8022325

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H58165YO91

EPA CompTox

DTXSID8022325


InChI Key	IUGDILGOLSSKNE-UHFFFAOYSA-N
Smiles	Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl
InChI	InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H

InChI Key

IUGDILGOLSSKNE-UHFFFAOYSA-N

Smiles

Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl

InChI

InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H

Property Name	Value
Molecular Formula	C14H11Cl3O2
Molecular Weight	315.98
AlogP	4.6
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	40.46
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H11Cl3O2

Molecular Weight

315.98

AlogP

4.6

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

40.46

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	2971-36-0
NORMAN SUSDAT
FDA SRS	H58165YO91
PubChem	76302
ChemSpider	68781.0

Resources

Reference

CAS NUMBER

2971-36-0

NORMAN SUSDAT

FDA SRS

H58165YO91

PubChem

76302

ChemSpider

68781.0

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

2,2-BIS(4-HYDROXYPHENYL)-1,1,1-TRICHLOROETHANE

Structure

Physicochemical Descriptors

Cross References