EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BPU96SX57A
EPA CompTox	DTXSID80201957

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BPU96SX57A

EPA CompTox

DTXSID80201957


InChI Key	MOCKWYUCPREFCZ-UHFFFAOYSA-N
Smiles	NNC(=O)Nc1ccccc1
InChI	InChI=1S/C7H9N3O/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)

InChI Key

MOCKWYUCPREFCZ-UHFFFAOYSA-N

Smiles

NNC(=O)Nc1ccccc1

InChI

InChI=1S/C7H9N3O/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)

Property Name	Value
Molecular Formula	C7H9N3O1
Molecular Weight	151.07
AlogP	0.7
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	70.64
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H9N3O1

Molecular Weight

151.07

AlogP

0.7

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

70.64

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	537-47-3
NORMAN SUSDAT
FDA SRS	BPU96SX57A
PubChem	10837
ChemSpider	54963.0

Resources

Reference

CAS NUMBER

537-47-3

NORMAN SUSDAT

FDA SRS

BPU96SX57A

PubChem

10837

ChemSpider

54963.0

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

4-PHENYLSEMICARBAZIDE

Structure

Physicochemical Descriptors

Cross References