EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	037VRW83CF

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

037VRW83CF


InChI Key	IWWWBRIIGAXLCJ-KRUMMXJUSA-N
Smiles	CCOC(=O)c1ccccc1c1c2cc(C)/c(=NCC)/cc2oc2c1cc(C)c(c2)NCC
InChI	InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3/b30-24-

InChI Key

IWWWBRIIGAXLCJ-KRUMMXJUSA-N

Smiles

CCOC(=O)c1ccccc1c1c2cc(C)/c(=NCC)/cc2oc2c1cc(C)c(c2)NCC

InChI

InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3/b30-24-

Property Name	Value
Molecular Formula	C28H30N2O3
Molecular Weight	442.23
AlogP	6.35
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	63.83
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C28H30N2O3

Molecular Weight

442.23

AlogP

6.35

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

63.83

Heavy Atoms

33.0

Resources	Reference
NORMAN SUSDAT
FDA SRS	037VRW83CF
ChemSpider	21489504.0

Resources

Reference

NORMAN SUSDAT

FDA SRS

037VRW83CF

ChemSpider

21489504.0

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

RHODAMINE 6G

Structure

Physicochemical Descriptors

Cross References