EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	65R938S4DV
EPA CompTox	DTXSID3048861

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

65R938S4DV

EPA CompTox

DTXSID3048861


InChI Key	JYTUSYBCFIZPBE-UHFFFAOYSA-N
Smiles	OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(O)=O
InChI	InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1

InChI Key

JYTUSYBCFIZPBE-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1

Property Name	Value
Molecular Formula	C12H22O12
Molecular Weight	358.11
AlogP	-5.67
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	8.0
Polar Surface Area	217.6
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C12H22O12

Molecular Weight

358.11

AlogP

-5.67

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

8.0

Polar Surface Area

217.6

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	96-82-2
NORMAN SUSDAT
FDA SRS	65R938S4DV
PubChem	60793
ChemSpider	7040.0

Resources

Reference

CAS NUMBER

96-82-2

NORMAN SUSDAT

FDA SRS

65R938S4DV

PubChem

60793

ChemSpider

7040.0

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

LACTOBIONIC ACID

Structure

Physicochemical Descriptors

Cross References