EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form


InChI Key	HHYPDQBCLQZKLI-UHFFFAOYSA-N
Smiles	OCCN(CN1N=NC=2C=C(C=CC21)C)CCO
InChI	InChI=1/C12H18N4O2/c1-10-2-3-12-11(8-10)13-14-16(12)9-15(4-6-17)5-7-18/h2-3,8,17-18H,4-7,9H2,1H3

InChI Key

HHYPDQBCLQZKLI-UHFFFAOYSA-N

Smiles

OCCN(CN1N=NC=2C=C(C=CC21)C)CCO

InChI

InChI=1/C12H18N4O2/c1-10-2-3-12-11(8-10)13-14-16(12)9-15(4-6-17)5-7-18/h2-3,8,17-18H,4-7,9H2,1H3

Property Name	Value
Molecular Formula	C12H18N4O2
Molecular Weight	250.14
AlogP	-0.02
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	74.41
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H18N4O2

Molecular Weight

250.14

AlogP

-0.02

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

74.41

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	80584-88-9
NORMAN SUSDAT
PubChem	13827790

Resources

Reference

CAS NUMBER

80584-88-9

NORMAN SUSDAT

PubChem

13827790

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

2,2'-[[(5-METHYL-1H-BENZOTRIAZOL-1-YL)METHYL]IMINO]BISETHANOL

Structure

Physicochemical Descriptors

Cross References