EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HT2M1Q46YX
EPA CompTox	DTXSID0067638

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HT2M1Q46YX

EPA CompTox

DTXSID0067638


InChI Key	YCZWPGJJYNAACC-UHFFFAOYSA-O
Smiles	COc1ccc(cc1[N+]#N)C(=O)N
InChI	InChI=1S/C8H7N3O2/c1-13-7-3-2-5(8(9)12)4-6(7)11-10/h2-4H,1H3,(H-,9,12)/p+1

InChI Key

YCZWPGJJYNAACC-UHFFFAOYSA-O

Smiles

COc1ccc(cc1[N+]#N)C(=O)N

InChI

InChI=1S/C8H7N3O2/c1-13-7-3-2-5(8(9)12)4-6(7)11-10/h2-4H,1H3,(H-,9,12)/p+1

Property Name	Value
Molecular Formula	C8H8N3O2
Molecular Weight	178.06
AlogP	2.06
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	81.46
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H8N3O2

Molecular Weight

178.06

AlogP

2.06

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

81.46

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	31599-32-3
NORMAN SUSDAT
FDA SRS	HT2M1Q46YX
PubChem	110514
ChemSpider	99200.0

Resources

Reference

CAS NUMBER

31599-32-3

NORMAN SUSDAT

FDA SRS

HT2M1Q46YX

PubChem

110514

ChemSpider

99200.0

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, 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

BENZENEDIAZONIUM, 5-(AMINOCARBONYL)-2-METHOXY-

Structure

Physicochemical Descriptors

Cross References