EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3GP6NMG88J
EPA CompTox	DTXSID70174565

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3GP6NMG88J

EPA CompTox

DTXSID70174565


InChI Key	VQYGZOOQRFNLFW-UHFFFAOYSA-N
Smiles	CCC(CO)(CO)COC(=O)CCCCC(=O)O
InChI	InChI=1S/C12H22O6/c1-2-12(7-13,8-14)9-18-11(17)6-4-3-5-10(15)16/h13-14H,2-9H2,1H3,(H,15,16)

InChI Key

VQYGZOOQRFNLFW-UHFFFAOYSA-N

Smiles

CCC(CO)(CO)COC(=O)CCCCC(=O)O

InChI

InChI=1S/C12H22O6/c1-2-12(7-13,8-14)9-18-11(17)6-4-3-5-10(15)16/h13-14H,2-9H2,1H3,(H,15,16)

Property Name	Value
Molecular Formula	C12H22O6
Molecular Weight	262.14
AlogP	0.56
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	104.06
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H22O6

Molecular Weight

262.14

AlogP

0.56

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

104.06

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	20563-11-5
NORMAN SUSDAT
FDA SRS	3GP6NMG88J
PubChem	88594
ChemSpider	79936.0

Resources

Reference

CAS NUMBER

20563-11-5

NORMAN SUSDAT

FDA SRS

3GP6NMG88J

PubChem

88594

ChemSpider

79936.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

(2,2-BIS(HYDROXYMETHYL)BUTYL) HYDROGEN ADIPATE

Structure

Physicochemical Descriptors

Cross References