EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V7Z65MMO9H
EPA CompTox	DTXSID6047498

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V7Z65MMO9H

EPA CompTox

DTXSID6047498


InChI Key	UXLLXTLQVAJJIB-UHFFFAOYSA-M
Smiles	CC(=O)O[Pb](c1ccccc1)(c2ccccc2)c3ccccc3
InChI	InChI=1/3C6H5.C2H4O2.Pb/c31-2-4-6-5-3-1;1-2(3)4;/h31-5H;1H3,(H,3,4);/q;;;;+1/p-1/rC20H18O2Pb/c1-17(21)22-23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H3

InChI Key

UXLLXTLQVAJJIB-UHFFFAOYSA-M

Smiles

CC(=O)O[Pb](c1ccccc1)(c2ccccc2)c3ccccc3

InChI

InChI=1/3C6H5.C2H4O2.Pb/c3*1-2-4-6-5-3-1;1-2(3)4;/h3*1-5H;1H3,(H,3,4);/q;;;;+1/p-1/rC20H18O2Pb/c1-17(21)22-23(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H3

Property Name	Value
Molecular Formula	C20H18O2Pb
Molecular Weight	498.11
AlogP	2.22
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	26.3
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H18O2Pb

Molecular Weight

498.11

AlogP

2.22

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

26.3

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	1162-06-7
NORMAN SUSDAT
FDA SRS	V7Z65MMO9H

Resources

Reference

CAS NUMBER

1162-06-7

NORMAN SUSDAT

FDA SRS

V7Z65MMO9H

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ACETOXYTRIPHENYLPLUMBANE

Structure

Physicochemical Descriptors

Cross References