EcoDrugPlus


Keyword(s):	Indoor Environment Substances
Molecule Category	Salt-form
UNII	U279R462WB
EPA CompTox	DTXSID9034496

Keyword(s):

Indoor Environment Substances

Molecule Category

Salt-form

UNII

U279R462WB

EPA CompTox

DTXSID9034496


InChI Key	NLKUPINTOLSSLD-BORNJIKYSA-L
Smiles	[Ca++].CCC([O-])=C1C(=O)CC(CC1=O)C([O-])=O
InChI	InChI=1S/C10H12O5/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h5,11H,2-4H2,1H3,(H,14,15)/b9-6-/t5-/m0/s1

InChI Key

NLKUPINTOLSSLD-BORNJIKYSA-L

Smiles

[Ca++].CCC([O-])=C1C(=O)CC(CC1=O)C([O-])=O

InChI

InChI=1S/C10H12O5/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13/h5,11H,2-4H2,1H3,(H,14,15)/b9-6-/t5-/m0/s1

Property Name	Value
Molecular Formula	C10H12O5
Molecular Weight	212.07
AlogP	0.84
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	91.67
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H12O5

Molecular Weight

212.07

AlogP

0.84

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

91.67

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	127277-53-6
NORMAN SUSDAT
FDA SRS	U279R462WB
ChemSpider	8044656.0

Resources

Reference

CAS NUMBER

127277-53-6

NORMAN SUSDAT

FDA SRS

U279R462WB

ChemSpider

8044656.0

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, 23^rd March 2026

PROHEXADIONE-CALCIUM

Structure

Physicochemical Descriptors

Cross References