EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form


InChI Key	BOPURGSMTQZRHV-UHFFFAOYSA-J
Smiles	CCC(C)(C)c1cc(N=Nc2c(O[Cr]3Oc4ccc5ccccc5c4N=Nc6cc(cc(c6O3)N(=O)=O)C(C)(C)CC)ccc7ccccc27)c(O[Na])c(c1)N(=O)=O
InChI	InChI=1/2C21H21N3O4.Cr.Na/c21-4-21(2,3)14-11-16(20(26)17(12-14)24(27)28)22-23-19-15-8-6-5-7-13(15)9-10-18(19)25;;/h25-12,25-26H,4H2,1-3H3;;/q;;+3;+1/p-4/rC42H39CrN6O8.Na/c1-7-41(3,4)27-21-31(39(50)33(23-27)48(51)52)44-46-37-29-15-11-9-13-25(29)17-19-35(37)55-43-56-36-20-18-26-14-10-12-16-30(26)38(36)47-45-32-22-28(42(5,6)8-2)24-34(49(53)54)40(32)57-43;/h9-24,50H,7-8H2,1-6H3;/q;+1/p-1

InChI Key

BOPURGSMTQZRHV-UHFFFAOYSA-J

Smiles

CCC(C)(C)c1cc(N=Nc2c(O[Cr]3Oc4ccc5ccccc5c4N=Nc6cc(cc(c6O3)N(=O)=O)C(C)(C)CC)ccc7ccccc27)c(O[Na])c(c1)N(=O)=O

InChI

InChI=1/2C21H21N3O4.Cr.Na/c2*1-4-21(2,3)14-11-16(20(26)17(12-14)24(27)28)22-23-19-15-8-6-5-7-13(15)9-10-18(19)25;;/h2*5-12,25-26H,4H2,1-3H3;;/q;;+3;+1/p-4/rC42H39CrN6O8.Na/c1-7-41(3,4)27-21-31(39(50)33(23-27)48(51)52)44-46-37-29-15-11-9-13-25(29)17-19-35(37)55-43-56-36-20-18-26-14-10-12-16-30(26)38(36)47-45-32-22-28(42(5,6)8-2)24-34(49(53)54)40(32)57-43;/h9-24,50H,7-8H2,1-6H3;/q;+1/p-1

Property Name	Value
Molecular Formula	C42H38CrN6O8.Na
Molecular Weight	829.21
AlogP	9.31
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	10.0
Polar Surface Area	186.47
Heavy Atoms	58.0

Property Name

Value

Molecular Formula

C42H38CrN6O8.Na

Molecular Weight

829.21

AlogP

9.31

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

10.0

Polar Surface Area

186.47

Heavy Atoms

58.0

Resources	Reference
CAS NUMBER	57206-83-4
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

57206-83-4

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

SODIUM BIS[1-[[2-HYDROXY-3-NITRO-5-TERT-PENTYLPHENYL]AZO]-2-NAPHTHOLATO(2-)]CHROMATE(1-)

Structure

Physicochemical Descriptors

Cross References