EcoDrugPlus


Status
Molecule Category	Free-form
UNII	15OP6DI2OA

Status

Molecule Category

Free-form

UNII

15OP6DI2OA


InChI Key	QROUIGQWVUTWFM-RWBWCDHPSA-N
Smiles	CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OCOP(=O)(O)O
InChI	InChI=1S/C21H27O10P/c1-9(2)19-14(30-19)15-21(31-15)18(3)5-4-10-11(7-26-16(10)22)12(18)6-13-20(21,29-13)17(19)27-8-28-32(23,24)25/h9,12-15,17H,4-8H2,1-3H3,(H2,23,24,25)/t12-,13-,14-,15-,17+,18-,19-,20+,21+/m0/s1

InChI Key

QROUIGQWVUTWFM-RWBWCDHPSA-N

Smiles

CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OCOP(=O)(O)O

InChI

InChI=1S/C21H27O10P/c1-9(2)19-14(30-19)15-21(31-15)18(3)5-4-10-11(7-26-16(10)22)12(18)6-13-20(21,29-13)17(19)27-8-28-32(23,24)25/h9,12-15,17H,4-8H2,1-3H3,(H2,23,24,25)/t12-,13-,14-,15-,17+,18-,19-,20+,21+/m0/s1

Property Name	Value
Molecular Formula	C21H27O10P
Molecular Weight	470.41
AlogP	1.19
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	139.88
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C21H27O10P

Molecular Weight

470.41

AlogP

1.19

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

139.88

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

32.0

Resources	Reference
ChEMBL	CHEMBL3742465
FDA SRS	15OP6DI2OA
SureChEMBL	SCHEMBL12447529
ZINC	ZINC000072400677

Resources

Reference

ChEMBL

FDA SRS

SureChEMBL

ZINC

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

MINNELIDE FREE SALT

Structure

Physicochemical Descriptors

Cross References