EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID50976307

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID50976307


InChI Key	LAPFJMQNWAIFKE-UHFFFAOYSA-N
Smiles	OC(=O)CCC(O)=O.OCC1CCC(CO)CC1
InChI	InChI=1S/C8H16O2.C4H6O4/c9-5-7-1-2-8(6-10)4-3-7;5-3(6)1-2-4(7)8/h7-10H,1-6H2;1-2H2,(H,5,6)(H,7,8)

InChI Key

LAPFJMQNWAIFKE-UHFFFAOYSA-N

Smiles

OC(=O)CCC(O)=O.OCC1CCC(CO)CC1

InChI

InChI=1S/C8H16O2.C4H6O4/c9-5-7-1-2-8(6-10)4-3-7;5-3(6)1-2-4(7)8/h7-10H,1-6H2;1-2H2,(H,5,6)(H,7,8)

Property Name	Value
Molecular Formula	C12H22O6
Molecular Weight	262.14
AlogP	0.71
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	115.06
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H22O6

Molecular Weight

262.14

AlogP

0.71

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

115.06

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	60836-39-7
NORMAN SUSDAT
PubChem	173770

Resources

Reference

CAS NUMBER

60836-39-7

NORMAN SUSDAT

PubChem

173770

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

POLYMER MAINLY COMPOSED OF SUCCINIC ACID / 1,4-CYCLOHEXANEDIMETHANOL

Structure

Physicochemical Descriptors

Cross References