EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0SB52BXX7M
EPA CompTox	DTXSID9061546

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0SB52BXX7M

EPA CompTox

DTXSID9061546


InChI Key	ULPMPUPEFBDQQA-UHFFFAOYSA-N
Smiles	CC1=CC(=NN1C2=CC=CC=C2)C
InChI	InChI=1S/C11H12N2/c1-9-8-10(2)13(12-9)11-6-4-3-5-7-11/h3-8H,1-2H3

InChI Key

ULPMPUPEFBDQQA-UHFFFAOYSA-N

Smiles

CC1=CC(=NN1C2=CC=CC=C2)C

InChI

InChI=1S/C11H12N2/c1-9-8-10(2)13(12-9)11-6-4-3-5-7-11/h3-8H,1-2H3

Property Name	Value
Molecular Formula	C11H12N2
Molecular Weight	172.1
AlogP	2.49
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	17.82
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H12N2

Molecular Weight

172.1

AlogP

2.49

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

17.82

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	1131-16-4
NORMAN SUSDAT
FDA SRS	0SB52BXX7M
PubChem	70800
ChemSpider	63965.0

Resources

Reference

CAS NUMBER

1131-16-4

NORMAN SUSDAT

FDA SRS

0SB52BXX7M

PubChem

70800

ChemSpider

63965.0

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...

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Last update: Monday, 3 November 2025

1H-PYRAZOLE, 3,5-DIMETHYL-1-PHENYL-

Structure

Physicochemical Descriptors

Cross References