EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V3VG2WN5QP
EPA CompTox	DTXSID60212480

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V3VG2WN5QP

EPA CompTox

DTXSID60212480


InChI Key	AGBVGLJAIGBYAD-UHFFFAOYSA-N
Smiles	CC(C)COC(=O)CC(O)(CC(=O)OCC(C)C)C(=O)OCC(C)C
InChI	InChI=1S/C18H32O7/c1-12(2)9-23-15(19)7-18(22,17(21)25-11-14(5)6)8-16(20)24-10-13(3)4/h12-14,22H,7-11H2,1-6H3

InChI Key

AGBVGLJAIGBYAD-UHFFFAOYSA-N

Smiles

CC(C)COC(=O)CC(O)(CC(=O)OCC(C)C)C(=O)OCC(C)C

InChI

InChI=1S/C18H32O7/c1-12(2)9-23-15(19)7-18(22,17(21)25-11-14(5)6)8-16(20)24-10-13(3)4/h12-14,22H,7-11H2,1-6H3

Property Name	Value
Molecular Formula	C18H32O7
Molecular Weight	360.21
AlogP	2.1
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	99.13
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H32O7

Molecular Weight

360.21

AlogP

2.1

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

99.13

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	63133-75-5
NORMAN SUSDAT
FDA SRS	V3VG2WN5QP
PubChem	113028
ChemSpider	101305.0

Resources

Reference

CAS NUMBER

63133-75-5

NORMAN SUSDAT

FDA SRS

V3VG2WN5QP

PubChem

113028

ChemSpider

101305.0

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

TRIISOBUTYL CITRATE

Structure

Physicochemical Descriptors

Cross References