EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals ; Indoor Environment Substances
Molecule Category	Free-form
EPA CompTox	DTXSID2027886

Keyword(s):

Plastic additives ; Food Contact Chemicals ; Indoor Environment Substances

Molecule Category

Free-form

EPA CompTox

DTXSID2027886


InChI Key	ZMWRRFHBXARRRT-UHFFFAOYSA-N
Smiles	CCC(C)(C)c1cc(c(O)c(c1)C(C)(C)CC)-n1nc2ccccc2n1
InChI	InChI=1S/C22H29N3O/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25/h9-14,26H,7-8H2,1-6H3

InChI Key

ZMWRRFHBXARRRT-UHFFFAOYSA-N

Smiles

CCC(C)(C)c1cc(c(O)c(c1)C(C)(C)CC)-n1nc2ccccc2n1

InChI

InChI=1S/C22H29N3O/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25/h9-14,26H,7-8H2,1-6H3

Property Name	Value
Molecular Formula	C22H29N3O1
Molecular Weight	351.23
AlogP	5.5
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	50.94
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H29N3O1

Molecular Weight

351.23

AlogP

5.5

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

50.94

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	25973-55-1
NORMAN SUSDAT
PubChem	33263
ChemSpider	30728.0

Resources

Reference

CAS NUMBER

25973-55-1

NORMAN SUSDAT

PubChem

33263

ChemSpider

30728.0

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

2-(2-HYDROXY-3,5-DI-TERT-PENTYLPHENYL)BENZOTRIAZOLE

Structure

Physicochemical Descriptors

Cross References