EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2XH88IXE7W
EPA CompTox	DTXSID30176247

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2XH88IXE7W

EPA CompTox

DTXSID30176247


InChI Key	YDKGKLBKFOIXPU-UHFFFAOYSA-N
Smiles	NC1=NC(NC2=CC=C(C=C2)[As]=O)=NC(N)=N1;Nc1nc(N)nc(Nc2ccc(cc2)[As]=O)n1
InChI	InChI=1S/C9H9AsN6O/c11-7-14-8(12)16-9(15-7)13-6-3-1-5(10-17)2-4-6/h1-4H,(H5,11,12,13,14,15,16)

InChI Key

YDKGKLBKFOIXPU-UHFFFAOYSA-N

Smiles

NC1=NC(NC2=CC=C(C=C2)[As]=O)=NC(N)=N1;Nc1nc(N)nc(Nc2ccc(cc2)[As]=O)n1

InChI

InChI=1S/C9H9AsN6O/c11-7-14-8(12)16-9(15-7)13-6-3-1-5(10-17)2-4-6/h1-4H,(H5,11,12,13,14,15,16)

Property Name	Value
Molecular Formula	C9H9As1N6O1
Molecular Weight	292.01
AlogP	-0.88
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	121.27
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C9H9As1N6O1

Molecular Weight

292.01

AlogP

-0.88

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

121.27

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	21840-08-4
NORMAN SUSDAT
FDA SRS	2XH88IXE7W

Resources

Reference

CAS NUMBER

21840-08-4

NORMAN SUSDAT

FDA SRS

2XH88IXE7W

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

MELARSEN OXIDE

Structure

Physicochemical Descriptors

Cross References