EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID80883732

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID80883732


InChI Key	WDTZNHRKHNKDOU-UHFFFAOYSA-M
Smiles	[Cl-].O=C(OC)C=1C=CC=CC1C=2C=3C=C(C(=CC3[O+]=C4C=C(NCC)C(=CC42)C)NCC)C
InChI	InChI=1/C27H29N2O3.ClH/c1-6-28-22-14-24-20(12-16(22)3)26(18-10-8-9-11-19(18)27(30)31-5)21-13-17(4)23(29-7-2)15-25(21)32-24;/h8-15,28-29H,6-7H2,1-5H3;1H/q+1;/p-1

InChI Key

WDTZNHRKHNKDOU-UHFFFAOYSA-M

Smiles

[Cl-].O=C(OC)C=1C=CC=CC1C=2C=3C=C(C(=CC3[O+]=C4C=C(NCC)C(=CC42)C)NCC)C

InChI

InChI=1/C27H29N2O3.ClH/c1-6-28-22-14-24-20(12-16(22)3)26(18-10-8-9-11-19(18)27(30)31-5)21-13-17(4)23(29-7-2)15-25(21)32-24;/h8-15,28-29H,6-7H2,1-5H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C27H29N2O3
Molecular Weight	464.19
AlogP	3.81
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	61.66
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C27H29N2O3

Molecular Weight

464.19

AlogP

3.81

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

61.66

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	3068-39-1
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

3068-39-1

NORMAN SUSDAT

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

3,6-BIS(ETHYLAMINO)-9-[2-(METHOXYCARBONYL)PHENYL]-2,7-DIMETHYLXANTHYLIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References