EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20219117

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20219117


InChI Key	DQQXXIXWXMZJEM-UHFFFAOYSA-P
Smiles	[NH3+]CC1(C[NH3+])C=CC(=C(c2ccc(OCCC(=O)O)cc2)c2ccc(OCCC(=O)O)cc2)C=C1
InChI	InChI=1S/C27H30N2O6/c28-17-27(18-29)13-9-21(10-14-27)26(19-1-5-22(6-2-19)34-15-11-24(30)31)20-3-7-23(8-4-20)35-16-12-25(32)33/h1-10,13-14H,11-12,15-18,28-29H2,(H,30,31)(H,32,33)

InChI Key

DQQXXIXWXMZJEM-UHFFFAOYSA-P

Smiles

[NH3+]CC1(C[NH3+])C=CC(=C(c2ccc(OCCC(=O)O)cc2)c2ccc(OCCC(=O)O)cc2)C=C1

InChI

InChI=1S/C27H30N2O6/c28-17-27(18-29)13-9-21(10-14-27)26(19-1-5-22(6-2-19)34-15-11-24(30)31)20-3-7-23(8-4-20)35-16-12-25(32)33/h1-10,13-14H,11-12,15-18,28-29H2,(H,30,31)(H,32,33)

Property Name	Value
Molecular Formula	C27H30N2O6
Molecular Weight	478.21
AlogP	3.23
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	12.0
Polar Surface Area	145.1
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C27H30N2O6

Molecular Weight

478.21

AlogP

3.23

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

12.0

Polar Surface Area

145.1

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	69059-95-6
NORMAN SUSDAT
PubChem	44152718
ChemSpider	57523177.0

Resources

Reference

CAS NUMBER

69059-95-6

NORMAN SUSDAT

PubChem

44152718

ChemSpider

57523177.0

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

(4-(4,4'-BIS(2-CARBOXYETHOXY)BENZHYDRYLIDENE)CYCLOHEXA-2,5-DIEN-1-YLIDENE)DIMETHYLAMMONIUM

Structure

Physicochemical Descriptors

Cross References