EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U7LTG92P1W
EPA CompTox	DTXSID5071204

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U7LTG92P1W

EPA CompTox

DTXSID5071204


InChI Key	LMQHAMIDZPBQNY-UHFFFAOYSA-N
Smiles	ClC(Cl)(Cl)C(OCCc1ccccc1)OCCc1ccccc1
InChI	InChI=1S/C18H19Cl3O2/c19-18(20,21)17(22-13-11-15-7-3-1-4-8-15)23-14-12-16-9-5-2-6-10-16/h1-10,17H,11-14H2

InChI Key

LMQHAMIDZPBQNY-UHFFFAOYSA-N

Smiles

ClC(Cl)(Cl)C(OCCc1ccccc1)OCCc1ccccc1

InChI

InChI=1S/C18H19Cl3O2/c19-18(20,21)17(22-13-11-15-7-3-1-4-8-15)23-14-12-16-9-5-2-6-10-16/h1-10,17H,11-14H2

Property Name	Value
Molecular Formula	C18H19Cl3O2
Molecular Weight	372.05
AlogP	5.2
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	18.46
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H19Cl3O2

Molecular Weight

372.05

AlogP

5.2

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

18.46

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	68171-30-2
NORMAN SUSDAT
FDA SRS	U7LTG92P1W
PubChem	109681
ChemSpider	98570.0

Resources

Reference

CAS NUMBER

68171-30-2

NORMAN SUSDAT

FDA SRS

U7LTG92P1W

PubChem

109681

ChemSpider

98570.0

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

TRICHLORACETALDEHYDE DI(PHENYLETHYL)ACETAL

Structure

Physicochemical Descriptors

Cross References