EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	11474XHB39

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

11474XHB39


InChI Key	ZOGKSXQLOOQXFG-LTKHDUQWSA-N
Smiles	C[C@@H]1CC[C@H]([C@@H](C1)OCC2COC(O2)C3=CC(=C(C=C3)O)OC)C(C)C
InChI	InChI=1S/C21H32O5/c1-13(2)17-7-5-14(3)9-19(17)24-11-16-12-25-21(26-16)15-6-8-18(22)20(10-15)23-4/h6,8,10,13-14,16-17,19,21-22H,5,7,9,11-12H2,1-4H3/t14-,16?,17+,19-,21?/m1/s1

InChI Key

ZOGKSXQLOOQXFG-LTKHDUQWSA-N

Smiles

C[C@@H]1CC[C@H]([C@@H](C1)OCC2COC(O2)C3=CC(=C(C=C3)O)OC)C(C)C

InChI

InChI=1S/C21H32O5/c1-13(2)17-7-5-14(3)9-19(17)24-11-16-12-25-21(26-16)15-6-8-18(22)20(10-15)23-4/h6,8,10,13-14,16-17,19,21-22H,5,7,9,11-12H2,1-4H3/t14-,16?,17+,19-,21?/m1/s1

Property Name	Value
Molecular Formula	C21H32O5
Molecular Weight	364.22
AlogP	4.29
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	57.15
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H32O5

Molecular Weight

364.22

AlogP

4.29

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

57.15

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	180964-47-0
NORMAN SUSDAT
FDA SRS	11474XHB39

Resources

Reference

CAS NUMBER

180964-47-0

NORMAN SUSDAT

FDA SRS

11474XHB39

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

VANILLIN 3-(L-MENTHOXY)PROPANE-1,2-DIOL ACETAL

Structure

Physicochemical Descriptors

Cross References