EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID20973545

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID20973545


InChI Key	SPJYXNHHZOGJIX-UHFFFAOYSA-N
Smiles	CCOC1=CC2=C(OC3C(N=C(C)O)C4=NC5=C(OC4C(N=C(C)O)C3=N2)C=C(N=C(O)C2=CC=CC=C2)C(OCC)=C5)C=C1N=C(O)C1=CC=CC=C1
InChI	InChI=1S/C40H38N6O8/c1-5-51-29-17-27-31(19-25(29)45-39(49)23-13-9-7-10-14-23)53-37-34(42-22(4)48)36-38(33(35(37)43-27)41-21(3)47)54-32-20-26(30(52-6-2)18-28(32)44-36)46-40(50)24-15-11-8-12-16-24/h7-20,33-34,37-38H,5-6H2,1-4H3,(H,41,47)(H,42,48)(H,45,49)(H,46,50)

InChI Key

SPJYXNHHZOGJIX-UHFFFAOYSA-N

Smiles

CCOC1=CC2=C(OC3C(N=C(C)O)C4=NC5=C(OC4C(N=C(C)O)C3=N2)C=C(N=C(O)C2=CC=CC=C2)C(OCC)=C5)C=C1N=C(O)C1=CC=CC=C1

InChI

InChI=1S/C40H38N6O8/c1-5-51-29-17-27-31(19-25(29)45-39(49)23-13-9-7-10-14-23)53-37-34(42-22(4)48)36-38(33(35(37)43-27)41-21(3)47)54-32-20-26(30(52-6-2)18-28(32)44-36)46-40(50)24-15-11-8-12-16-24/h7-20,33-34,37-38H,5-6H2,1-4H3,(H,41,47)(H,42,48)(H,45,49)(H,46,50)

Property Name	Value
Molecular Formula	C40H38N6O8
Molecular Weight	730.28
AlogP	7.83
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	192.0
Heavy Atoms	54.0

Property Name

Value

Molecular Formula

C40H38N6O8

Molecular Weight

730.28

AlogP

7.83

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

192.0

Heavy Atoms

54.0

Resources	Reference
CAS NUMBER	57971-98-9
NORMAN SUSDAT
PubChem	56841954

Resources

Reference

CAS NUMBER

57971-98-9

NORMAN SUSDAT

PubChem

56841954

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

C.I. PIGMENT VIOLET 37

Structure

Physicochemical Descriptors

Cross References