EcoDrugPlus


Synonyms	Atrinositol
Molecule Category	Free-form
UNII	VYF3049W3N
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

Atrinositol

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	GKDKOMAJZATYAY-UOTPTPDRSA-N
Smiles	O[C@@H]1[C@@H](O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChI	InChI=1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4-,5-,6-/m1/s1

InChI Key

GKDKOMAJZATYAY-UOTPTPDRSA-N

Smiles

O[C@@H]1[C@@H](O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O

InChI

InChI=1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4-,5-,6-/m1/s1

Property Name	Value
Molecular Formula	C6H15O15P3
Molecular Weight	420.1
AlogP	-3.28
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	6.0
Polar Surface Area	290.39
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C6H15O15P3

Molecular Weight

420.1

AlogP

-3.28

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

6.0

Polar Surface Area

290.39

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

24.0

Resources	Reference
ChEMBL	CHEMBL2106016
FDA SRS	VYF3049W3N
SureChEMBL	SCHEMBL636077

Resources

Reference

ChEMBL

CHEMBL2106016

FDA SRS

VYF3049W3N

SureChEMBL

SCHEMBL636077

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

ATRINOSITOL

Structure

Physicochemical Descriptors

Cross References