EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	662E385DWH
EPA CompTox	DTXSID8024238

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

662E385DWH

EPA CompTox

DTXSID8024238


InChI Key	UNAHYJYOSSSJHH-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)S(=O)(=O)N
InChI	InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)

InChI Key

UNAHYJYOSSSJHH-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)S(=O)(=O)N

InChI

InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)

Property Name	Value
Molecular Formula	C12H18N4O6S1
Molecular Weight	346.09
AlogP	1.78
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	149.68
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C12H18N4O6S1

Molecular Weight

346.09

AlogP

1.78

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

149.68

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	19044-88-3
NORMAN SUSDAT
FDA SRS	662E385DWH
PubChem	29393
ChemSpider	27326.0

Resources

Reference

CAS NUMBER

19044-88-3

NORMAN SUSDAT

FDA SRS

662E385DWH

PubChem

29393

ChemSpider

27326.0

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

ORYZALIN

Structure

Physicochemical Descriptors

Cross References