EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6EH821150I
EPA CompTox	DTXSID60869074

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6EH821150I

EPA CompTox

DTXSID60869074


InChI Key	DBOZSKOENGSGEJ-UHFFFAOYSA-N
Smiles	Cn1c(ncc1[N+]([O-])=O)C(O)c2cc(ccc2O)C(C)(C)C
InChI	InChI=1S/C15H19N3O4/c1-15(2,3)9-5-6-11(19)10(7-9)13(20)14-16-8-12(17(14)4)18(21)22/h5-8,13,19-20H,1-4H3

InChI Key

DBOZSKOENGSGEJ-UHFFFAOYSA-N

Smiles

Cn1c(ncc1[N+]([O-])=O)C(O)c2cc(ccc2O)C(C)(C)C

InChI

InChI=1S/C15H19N3O4/c1-15(2,3)9-5-6-11(19)10(7-9)13(20)14-16-8-12(17(14)4)18(21)22/h5-8,13,19-20H,1-4H3

Property Name	Value
Molecular Formula	C15H19N3O4
Molecular Weight	305.14
AlogP	2.41
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	101.42
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H19N3O4

Molecular Weight

305.14

AlogP

2.41

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

101.42

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	91017-58-2
NORMAN SUSDAT
FDA SRS	6EH821150I

Resources

Reference

CAS NUMBER

91017-58-2

NORMAN SUSDAT

FDA SRS

6EH821150I

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

ABUNIDAZOLE

Structure

Physicochemical Descriptors

Cross References