EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8775PKJ47U
EPA CompTox	DTXSID90188664

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8775PKJ47U

EPA CompTox

DTXSID90188664


InChI Key	DTHPMNDYKOSVFR-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cnc(n1C)C(O)(C)C
InChI	InChI=1S/C7H11N3O3/c1-7(2,11)6-8-4-5(9(6)3)10(12)13/h4,11H,1-3H3

InChI Key

DTHPMNDYKOSVFR-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cnc(n1C)C(O)(C)C

InChI

InChI=1S/C7H11N3O3/c1-7(2,11)6-8-4-5(9(6)3)10(12)13/h4,11H,1-3H3

Property Name	Value
Molecular Formula	C7H11N3O3
Molecular Weight	185.08
AlogP	0.56
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	81.19
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H11N3O3

Molecular Weight

185.08

AlogP

0.56

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

81.19

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	35175-14-5
NORMAN SUSDAT
FDA SRS	8775PKJ47U
PubChem	598402
ChemSpider	520172.0

Resources

Reference

CAS NUMBER

35175-14-5

NORMAN SUSDAT

FDA SRS

8775PKJ47U

PubChem

598402

ChemSpider

520172.0

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

1H-IMIDAZOLE-2-METHANOL, ALPHA,ALPHA,1-TRIMETHYL-5-NITRO-

Structure

Physicochemical Descriptors

Cross References