EcoDrugPlus


Synonyms	Disodium trans-crocetinate TSC Trans sodium crocetinate Transcrocetinate sodium
Status
Molecule Category	Salt-form
UNII	YP57637WMX

Synonyms

Disodium trans-crocetinate

TSC

Trans sodium crocetinate

Transcrocetinate sodium

Status

Molecule Category

Salt-form

UNII

YP57637WMX


InChI Key	RMDMBHQVNHQDDD-VFWKRBOSSA-L
Smiles	CC(/C=C/C=C(\C)C(=O)[O-])=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)[O-].[Na+].[Na+]
InChI	InChI=1S/C20H24O4.2Na/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24;;/h5-14H,1-4H3,(H,21,22)(H,23,24);;/q;2*+1/p-2/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+;;

InChI Key

RMDMBHQVNHQDDD-VFWKRBOSSA-L

Smiles

CC(/C=C/C=C(\C)C(=O)[O-])=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C20H24O4.2Na/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24;;/h5-14H,1-4H3,(H,21,22)(H,23,24);;/q;2*+1/p-2/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+;;

Property Name	Value
Molecular Formula	C20H22Na2O4
Molecular Weight	372.37
AlogP	4.61
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	74.6
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H22Na2O4

Molecular Weight

372.37

AlogP

4.61

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

74.6

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

24.0

Resources	Reference
ChEMBL	CHEMBL3137335
FDA SRS	YP57637WMX

Resources

Reference

ChEMBL

CHEMBL3137335

FDA SRS

YP57637WMX

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

TRANSCROCETINATE SODIUM

Structure

Physicochemical Descriptors

Cross References