EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B93RIH1T7E
EPA CompTox	DTXSID30933498

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B93RIH1T7E

EPA CompTox

DTXSID30933498


InChI Key	WXIONIWNXBAHRU-UHFFFAOYSA-N
Smiles	CN(C)C(=[O+]n1nnc2cccnc12)N(C)C
InChI	InChI=1S/C10H15N6O/c1-14(2)10(15(3)4)17-16-9-8(12-13-16)6-5-7-11-9/h5-7H,1-4H3/q+1

InChI Key

WXIONIWNXBAHRU-UHFFFAOYSA-N

Smiles

CN(C)C(=[O+]n1nnc2cccnc12)N(C)C

InChI

InChI=1S/C10H15N6O/c1-14(2)10(15(3)4)17-16-9-8(12-13-16)6-5-7-11-9/h5-7H,1-4H3/q+1

Property Name	Value
Molecular Formula	C10H15N6O1
Molecular Weight	235.13
AlogP	0.37
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	61.38
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H15N6O1

Molecular Weight

235.13

AlogP

0.37

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

61.38

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	148893-10-1
NORMAN SUSDAT
FDA SRS	B93RIH1T7E

Resources

Reference

CAS NUMBER

148893-10-1

NORMAN SUSDAT

FDA SRS

B93RIH1T7E

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-1,2,3-TRIAZOLO(4,5-B)PYRIDINIUM, 1-(BIS(DIMETHYLAMINO)METHYLENE)-, HEXAFLUOROPHOSPHATE(1-), 3-OXIDE

Structure

Physicochemical Descriptors

Cross References