EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YP9D77F7PY
EPA CompTox	DTXSID9066756

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YP9D77F7PY

EPA CompTox

DTXSID9066756


InChI Key	VOMRTQQGXWPTJK-UHFFFAOYSA-N
Smiles	Cc1nn(c(C)c1C=O)c1ccccc1
InChI	InChI=1S/C12H12N2O/c1-9-12(8-15)10(2)14(13-9)11-6-4-3-5-7-11/h3-8H,1-2H3

InChI Key

VOMRTQQGXWPTJK-UHFFFAOYSA-N

Smiles

Cc1nn(c(C)c1C=O)c1ccccc1

InChI

InChI=1S/C12H12N2O/c1-9-12(8-15)10(2)14(13-9)11-6-4-3-5-7-11/h3-8H,1-2H3

Property Name	Value
Molecular Formula	C12H12N2O1
Molecular Weight	200.09
AlogP	2.3
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	34.89
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H12N2O1

Molecular Weight

200.09

AlogP

2.3

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

34.89

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	22042-79-1
NORMAN SUSDAT
FDA SRS	YP9D77F7PY
PubChem	89179
ChemSpider	80475.0

Resources

Reference

CAS NUMBER

22042-79-1

NORMAN SUSDAT

FDA SRS

YP9D77F7PY

PubChem

89179

ChemSpider

80475.0

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

1H-PYRAZOLE-4-CARBOXALDEHYDE, 3,5-DIMETHYL-1-PHENYL-

Structure

Physicochemical Descriptors

Cross References