EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	JS59I18J98
EPA CompTox	DTXSID8070097

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

JS59I18J98

EPA CompTox

DTXSID8070097


InChI Key	OGSBMEJBNLIKFH-UHFFFAOYSA-N
Smiles	CN(C)CC1=CC(CN(C)C)=C(O)C(CN(C)C)=C1.CCCCCCCCCCCCCCCCCC(O)=O.CCCCCCCCCCCCCCCCCC(O)=O.CCCCCCCCCCCCCCCCCC(O)=O
InChI	InChI=1S/3C18H36O2.C15H27N3O/c31-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-16(2)9-12-7-13(10-17(3)4)15(19)14(8-12)11-18(5)6/h32-17H2,1H3,(H,19,20);7-8,19H,9-11H2,1-6H3

InChI Key

OGSBMEJBNLIKFH-UHFFFAOYSA-N

Smiles

CN(C)CC1=CC(CN(C)C)=C(O)C(CN(C)C)=C1.CCCCCCCCCCCCCCCCCC(O)=O.CCCCCCCCCCCCCCCCCC(O)=O.CCCCCCCCCCCCCCCCCC(O)=O

InChI

InChI=1S/3C18H36O2.C15H27N3O/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-16(2)9-12-7-13(10-17(3)4)15(19)14(8-12)11-18(5)6/h3*2-17H2,1H3,(H,19,20);7-8,19H,9-11H2,1-6H3

Property Name	Value
Molecular Formula	C69H135N3O7
Molecular Weight	1118.03
AlogP	20.57
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	54.0
Polar Surface Area	141.85
Heavy Atoms	79.0

Property Name

Value

Molecular Formula

C69H135N3O7

Molecular Weight

1118.03

AlogP

20.57

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

54.0

Polar Surface Area

141.85

Heavy Atoms

79.0

Resources	Reference
CAS NUMBER	64426-45-5
NORMAN SUSDAT
FDA SRS	JS59I18J98
PubChem	116622

Resources

Reference

CAS NUMBER

64426-45-5

NORMAN SUSDAT

FDA SRS

JS59I18J98

PubChem

116622

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(DIMETHYLAMINOMETHYL)PHENOL STEARIC ACID SALT (1:3)

Structure

Physicochemical Descriptors

Cross References