EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E3U8347QWJ
EPA CompTox	DTXSID1048754

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E3U8347QWJ

EPA CompTox

DTXSID1048754


InChI Key	FATAHBJTOKXSDH-UHFFFAOYSA-M
Smiles	OCC(=O)Nc1ccc(cc1)[As](=O)(O)O[Bi]=O
InChI	InChI=1/C8H10AsNO5.Bi.O/c11-5-8(12)10-7-3-1-6(2-4-7)9(13,14)15;;/h1-4,11H,5H2,(H,10,12)(H2,13,14,15);;/q;+1;/p-1/rC8H9AsBiNO6/c12-5-8(13)11-7-3-1-6(2-4-7)9(14,15)17-10-16/h1-4,12H,5H2,(H,11,13)(H,14,15)

InChI Key

FATAHBJTOKXSDH-UHFFFAOYSA-M

Smiles

OCC(=O)Nc1ccc(cc1)[As](=O)(O)O[Bi]=O

InChI

InChI=1/C8H10AsNO5.Bi.O/c11-5-8(12)10-7-3-1-6(2-4-7)9(13,14)15;;/h1-4,11H,5H2,(H,10,12)(H2,13,14,15);;/q;+1;/p-1/rC8H9AsBiNO6/c12-5-8(13)11-7-3-1-6(2-4-7)9(14,15)17-10-16/h1-4,12H,5H2,(H,11,13)(H,14,15)

Property Name	Value
Molecular Formula	C8H9AsBiNO6
Molecular Weight	498.94
AlogP	-1.83
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	112.93
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C8H9AsBiNO6

Molecular Weight

498.94

AlogP

-1.83

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

112.93

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	116-49-4
NORMAN SUSDAT
FDA SRS	E3U8347QWJ

Resources

Reference

CAS NUMBER

116-49-4

NORMAN SUSDAT

FDA SRS

E3U8347QWJ

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

GLYCOBIARSOL

Structure

Physicochemical Descriptors

Cross References