EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VQ4YEQ2QSB
EPA CompTox	DTXSID9051585

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VQ4YEQ2QSB

EPA CompTox

DTXSID9051585


InChI Key	BPAJPMUNAALLEK-PKNBQFBNSA-N
Smiles	CC/C(=N/Nc1ccccc1)/C
InChI	InChI=1S/C10H14N2/c1-3-9(2)11-12-10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3/b11-9+

InChI Key

BPAJPMUNAALLEK-PKNBQFBNSA-N

Smiles

CC/C(=N/Nc1ccccc1)/C

InChI

InChI=1S/C10H14N2/c1-3-9(2)11-12-10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3/b11-9+

Property Name	Value
Molecular Formula	C10H14N2
Molecular Weight	162.12
AlogP	2.88
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	24.39
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H14N2

Molecular Weight

162.12

AlogP

2.88

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

24.39

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	1129-62-0
NORMAN SUSDAT
FDA SRS	VQ4YEQ2QSB
PubChem	9576180
ChemSpider	7850628.0

Resources

Reference

CAS NUMBER

1129-62-0

NORMAN SUSDAT

FDA SRS

VQ4YEQ2QSB

PubChem

9576180

ChemSpider

7850628.0

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

PHENYLHYDRAZONE-2-BUTANONE

Structure

Physicochemical Descriptors

Cross References