EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
UNII	89NA02M4RX

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

UNII

89NA02M4RX


InChI Key	AEMOLEFTQBMNLQ-DTEWXJGMSA-N
Smiles	O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChI	InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1

InChI Key

AEMOLEFTQBMNLQ-DTEWXJGMSA-N

Smiles

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

InChI

InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1

Property Name	Value
Molecular Formula	C6H10O7
Molecular Weight	194.04
AlogP	-3.13
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	1.0
Polar Surface Area	127.45
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C6H10O7

Molecular Weight

194.04

AlogP

-3.13

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

1.0

Polar Surface Area

127.45

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	9000-69-5
NORMAN SUSDAT
FDA SRS	89NA02M4RX
PubChem	441476

Resources

Reference

CAS NUMBER

9000-69-5

NORMAN SUSDAT

FDA SRS

89NA02M4RX

PubChem

441476

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

PECTIN

Structure

Physicochemical Descriptors

Cross References