EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
UNII	K7G5SCF8IL
EPA CompTox	DTXSID6042369

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

UNII

K7G5SCF8IL

EPA CompTox

DTXSID6042369


InChI Key	PYWVYCXTNDRMGF-UHFFFAOYSA-N
Smiles	[Cl-].CCN(CC)C1=CC2=[O+]C3=C(C=CC(=C3)N(CC)CC)C(=C2C=C1)C1=C(C=CC=C1)C(O)=O
InChI	InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H

InChI Key

PYWVYCXTNDRMGF-UHFFFAOYSA-N

Smiles

[Cl-].CCN(CC)C1=CC2=[O+]C3=C(C=CC(=C3)N(CC)CC)C(=C2C=C1)C1=C(C=CC=C1)C(O)=O

InChI

InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H

Property Name	Value
Molecular Formula	C28H31ClN2O3
Molecular Weight	478.2
AlogP	6.01
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	57.91
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C28H31ClN2O3

Molecular Weight

478.2

AlogP

6.01

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

57.91

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	81-88-9
NORMAN SUSDAT
FDA SRS	K7G5SCF8IL
PubChem	6694
ChemSpider	6439.0

Resources

Reference

CAS NUMBER

81-88-9

NORMAN SUSDAT

FDA SRS

K7G5SCF8IL

PubChem

6694

ChemSpider

6439.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

RHODAMINE B

Structure

Physicochemical Descriptors

Cross References