EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	968267D0AP
EPA CompTox	DTXSID1032513

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

968267D0AP

EPA CompTox

DTXSID1032513


InChI Key	OBENDWOJIFFDLZ-UHFFFAOYSA-N
Smiles	Cc1cc(C)n(CO)n1
InChI	InChI=1S/C6H10N2O/c1-5-3-6(2)8(4-9)7-5/h3,9H,4H2,1-2H3

InChI Key

OBENDWOJIFFDLZ-UHFFFAOYSA-N

Smiles

Cc1cc(C)n(CO)n1

InChI

InChI=1S/C6H10N2O/c1-5-3-6(2)8(4-9)7-5/h3,9H,4H2,1-2H3

Property Name	Value
Molecular Formula	C6H10N2O1
Molecular Weight	126.08
AlogP	0.45
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	38.05
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H10N2O1

Molecular Weight

126.08

AlogP

0.45

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

38.05

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	85264-33-1
NORMAN SUSDAT
FDA SRS	968267D0AP
PubChem	96393
ChemSpider	87016.0

Resources

Reference

CAS NUMBER

85264-33-1

NORMAN SUSDAT

FDA SRS

968267D0AP

PubChem

96393

ChemSpider

87016.0

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

(3,5-DIMETHYL-1H-PYRAZOL-1-YL)METHANOL

Structure

Physicochemical Descriptors

Cross References