EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2EQK5UQA7W
EPA CompTox	DTXSID30182929

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2EQK5UQA7W

EPA CompTox

DTXSID30182929


InChI Key	VHFKRPJDQQZAOP-UHFFFAOYSA-N
Smiles	C1Cc2c(C1)c(n[nH]2)c1ccccc1
InChI	InChI=1S/C12H12N2/c1-2-5-9(6-3-1)12-10-7-4-8-11(10)13-14-12/h1-3,5-6H,4,7-8H2,(H,13,14)

InChI Key

VHFKRPJDQQZAOP-UHFFFAOYSA-N

Smiles

C1Cc2c(C1)c(n[nH]2)c1ccccc1

InChI

InChI=1S/C12H12N2/c1-2-5-9(6-3-1)12-10-7-4-8-11(10)13-14-12/h1-3,5-6H,4,7-8H2,(H,13,14)

Property Name	Value
Molecular Formula	C12H12N2
Molecular Weight	184.1
AlogP	2.57
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	28.68
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H12N2

Molecular Weight

184.1

AlogP

2.57

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

28.68

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	28749-00-0
NORMAN SUSDAT
FDA SRS	2EQK5UQA7W
PubChem	120035
ChemSpider	107161.0

Resources

Reference

CAS NUMBER

28749-00-0

NORMAN SUSDAT

FDA SRS

2EQK5UQA7W

PubChem

120035

ChemSpider

107161.0

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

1,4,5,6-TETRAHYDRO-3-PHENYLCYCLOPENTAPYRAZOLE

Structure

Physicochemical Descriptors

Cross References