EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M9JNR7DSX1
EPA CompTox	DTXSID10221168

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M9JNR7DSX1

EPA CompTox

DTXSID10221168


InChI Key	XOFYGTPELGZPLY-UHFFFAOYSA-M
Smiles	O=C(O[Sn](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3)CCl
InChI	InChI=1/3C6H5.C2H3ClO2.Sn/c31-2-4-6-5-3-1;3-1-2(4)5;/h31-5H;1H2,(H,4,5);/q;;;;+1/p-1/rC20H17ClO2Sn/c21-16-20(22)23-24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2

InChI Key

XOFYGTPELGZPLY-UHFFFAOYSA-M

Smiles

O=C(O[Sn](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3)CCl

InChI

InChI=1/3C6H5.C2H3ClO2.Sn/c3*1-2-4-6-5-3-1;3-1-2(4)5;/h3*1-5H;1H2,(H,4,5);/q;;;;+1/p-1/rC20H17ClO2Sn/c21-16-20(22)23-24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2

Property Name	Value
Molecular Formula	C20H17ClO2Sn
Molecular Weight	443.99
AlogP	2.44
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	26.3
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H17ClO2Sn

Molecular Weight

443.99

AlogP

2.44

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

26.3

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	7094-94-2
NORMAN SUSDAT
FDA SRS	M9JNR7DSX1

Resources

Reference

CAS NUMBER

7094-94-2

NORMAN SUSDAT

FDA SRS

M9JNR7DSX1

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

(CHLOROACETOXY)TRIPHENYLSTANNANE

Structure

Physicochemical Descriptors

Cross References