EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0PV0413LW9
EPA CompTox	DTXSID3059266

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0PV0413LW9

EPA CompTox

DTXSID3059266


InChI Key	JQLKSEQEILIJEG-UHFFFAOYSA-N
Smiles	CC(=NNc1ccccc1)C
InChI	InChI=1S/C9H12N2/c1-8(2)10-11-9-6-4-3-5-7-9/h3-7,11H,1-2H3

InChI Key

JQLKSEQEILIJEG-UHFFFAOYSA-N

Smiles

CC(=NNc1ccccc1)C

InChI

InChI=1S/C9H12N2/c1-8(2)10-11-9-6-4-3-5-7-9/h3-7,11H,1-2H3

Property Name	Value
Molecular Formula	C9H12N2
Molecular Weight	148.1
AlogP	2.49
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	24.39
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H12N2

Molecular Weight

148.1

AlogP

2.49

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

24.39

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	103-02-6
NORMAN SUSDAT
FDA SRS	0PV0413LW9
PubChem	66026
ChemSpider	59417.0

Resources

Reference

CAS NUMBER

103-02-6

NORMAN SUSDAT

FDA SRS

0PV0413LW9

PubChem

66026

ChemSpider

59417.0

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

2-PROPANONE, PHENYLHYDRAZONE

Structure

Physicochemical Descriptors

Cross References