EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID80960077

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID80960077


InChI Key	XBLJCYOUYPSETL-UHFFFAOYSA-N
Smiles	CC(C)O.CC(=O)CC(O)(CC(O)=O)C(O)=O
InChI	InChI=1S/C7H10O6.C3H8O/c1-4(8)2-7(13,6(11)12)3-5(9)10;1-3(2)4/h13H,2-3H2,1H3,(H,9,10)(H,11,12);3-4H,1-2H3

InChI Key

XBLJCYOUYPSETL-UHFFFAOYSA-N

Smiles

CC(C)O.CC(=O)CC(O)(CC(O)=O)C(O)=O

InChI

InChI=1S/C7H10O6.C3H8O/c1-4(8)2-7(13,6(11)12)3-5(9)10;1-3(2)4/h13H,2-3H2,1H3,(H,9,10)(H,11,12);3-4H,1-2H3

Property Name	Value
Molecular Formula	C10H18O7
Molecular Weight	250.11
AlogP	-0.36
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	132.13
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H18O7

Molecular Weight

250.11

AlogP

-0.36

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

132.13

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	39413-05-3
NORMAN SUSDAT
PubChem	61986

Resources

Reference

CAS NUMBER

39413-05-3

NORMAN SUSDAT

PubChem

61986

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...

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Last update: Monday, 3 November 2025

ISOPROPYL CITRATE (MIXTURE)

Structure

Physicochemical Descriptors

Cross References