EcoDrugPlus


Synonyms	Cathrtomannitol D-Pinitol Pinitol
Molecule Category	Free-form
UNII	TF9HZN9T0M
EPA CompTox	DTXSID50883108
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

Cathrtomannitol

D-Pinitol

Pinitol

Molecule Category

Free-form

UNII

TF9HZN9T0M

EPA CompTox

DTXSID50883108

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	DSCFFEYYQKSRSV-KLJZZCKASA-N
Smiles	CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
InChI	InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1

InChI Key

DSCFFEYYQKSRSV-KLJZZCKASA-N

Smiles

CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O

InChI

InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1

Property Name	Value
Molecular Formula	C7H14O6
Molecular Weight	194.18
AlogP	-2.66
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	1.0
Polar Surface Area	110.38
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H14O6

Molecular Weight

194.18

AlogP

-2.66

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

1.0

Polar Surface Area

110.38

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	10284-63-6
ChEMBL	CHEMBL493737
FDA SRS	TF9HZN9T0M
SureChEMBL	SCHEMBL464884

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

SureChEMBL

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PINITOL

Structure

Physicochemical Descriptors

Cross References