EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4065947

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4065947


InChI Key	IWASLBFJTMJYHF-UHFFFAOYSA-N
Smiles	C(c1cc2n[nH]nc2cc1)c1cc2n[nH]nc2cc1
InChI	InChI=1S/C13H10N6/c1-3-10-12(16-18-14-10)6-8(1)5-9-2-4-11-13(7-9)17-19-15-11/h1-4,6-7H,5H2,(H,14,16,18)(H,15,17,19)

InChI Key

IWASLBFJTMJYHF-UHFFFAOYSA-N

Smiles

C(c1cc2n[nH]nc2cc1)c1cc2n[nH]nc2cc1

InChI

InChI=1S/C13H10N6/c1-3-10-12(16-18-14-10)6-8(1)5-9-2-4-11-13(7-9)17-19-15-11/h1-4,6-7H,5H2,(H,14,16,18)(H,15,17,19)

Property Name	Value
Molecular Formula	C13H10N6
Molecular Weight	250.1
AlogP	1.82
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	83.14
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H10N6

Molecular Weight

250.1

AlogP

1.82

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

83.14

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	15805-10-4
NORMAN SUSDAT
PubChem	85114
ChemSpider	76764.0

Resources

Reference

CAS NUMBER

15805-10-4

NORMAN SUSDAT

PubChem

85114

ChemSpider

76764.0

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-BENZOTRIAZOLE, 5,5'-METHYLENEBIS-

Structure

Physicochemical Descriptors

Cross References