EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZG94TZE8FL
EPA CompTox	DTXSID70175734

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZG94TZE8FL

EPA CompTox

DTXSID70175734


InChI Key	KCAMLFCTSSYIFW-UHFFFAOYSA-N
Smiles	CN(C)c1cc(N(C)C)c(O)c(c1)N(C)C
InChI	InChI=1S/C12H21N3O/c1-13(2)9-7-10(14(3)4)12(16)11(8-9)15(5)6/h7-8,16H,1-6H3

InChI Key

KCAMLFCTSSYIFW-UHFFFAOYSA-N

Smiles

CN(C)c1cc(N(C)C)c(O)c(c1)N(C)C

InChI

InChI=1S/C12H21N3O/c1-13(2)9-7-10(14(3)4)12(16)11(8-9)15(5)6/h7-8,16H,1-6H3

Property Name	Value
Molecular Formula	C12H21N3O1
Molecular Weight	223.17
AlogP	1.59
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	29.95
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H21N3O1

Molecular Weight

223.17

AlogP

1.59

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

29.95

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	21454-20-6
NORMAN SUSDAT
FDA SRS	ZG94TZE8FL
PubChem	88917
ChemSpider	80235.0

Resources

Reference

CAS NUMBER

21454-20-6

NORMAN SUSDAT

FDA SRS

ZG94TZE8FL

PubChem

88917

ChemSpider

80235.0

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

2,4,6-TRIS(DIMETHYLAMINO)PHENOL

Structure

Physicochemical Descriptors

Cross References