EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20197269

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20197269


InChI Key	OAXKCKGNLUUHEF-UHFFFAOYSA-N
Smiles	O=C(OCCN(CCOC(=O)c1ccccc1)CCOC(=O)c1ccccc1)c1ccccc1
InChI	InChI=1S/C27H27NO6/c29-25(22-10-4-1-5-11-22)32-19-16-28(17-20-33-26(30)23-12-6-2-7-13-23)18-21-34-27(31)24-14-8-3-9-15-24/h1-15H,16-21H2

InChI Key

OAXKCKGNLUUHEF-UHFFFAOYSA-N

Smiles

O=C(OCCN(CCOC(=O)c1ccccc1)CCOC(=O)c1ccccc1)c1ccccc1

InChI

InChI=1S/C27H27NO6/c29-25(22-10-4-1-5-11-22)32-19-16-28(17-20-33-26(30)23-12-6-2-7-13-23)18-21-34-27(31)24-14-8-3-9-15-24/h1-15H,16-21H2

Property Name	Value
Molecular Formula	C27H27N1O6
Molecular Weight	461.18
AlogP	3.86
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	12.0
Polar Surface Area	82.14
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C27H27N1O6

Molecular Weight

461.18

AlogP

3.86

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

12.0

Polar Surface Area

82.14

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	47750-79-8
NORMAN SUSDAT
PubChem	6452098
ChemSpider	4954539.0

Resources

Reference

CAS NUMBER

47750-79-8

NORMAN SUSDAT

PubChem

6452098

ChemSpider

4954539.0

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',2''-NITRILOTRIETHYL TRIBENZOATE

Structure

Physicochemical Descriptors

Cross References