1,1-Cyclobutanedicarboxylic acid 分子结构式
HCID2568

1,1-Cyclobutanedicarboxylic acid

cyclobutane-1,1-dicarboxylic acid

C6H8O4144.12 g/molCAS 5445-51-2

IDENTITY

结构与身份

标准SMILES
O=C(O)C1(C(=O)O)CCC1
InChIKey
CCQPAEQGAVNNIA-UHFFFAOYSA-N
分子式
C6H8O4
平均分子量
144.12 g/mol
单同位素质量
144.04225873

COMPUTED

结构计算性质

已同步
XLogP
0.4
极性表面积
74.6 Ų
氢键供体
2
氢键受体
4
可旋转键
2
重原子
10
形式电荷
0
复杂度
164

GHS

GHS分类

来源:PubChem
GHS Classification

This chemical does not meet GHS hazard criteria for 1.2% (1 of 83) of reports.

Danger

H314 (98.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H318 (27.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 83 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 83 reports by companies.;There are 4 notifications provided by 82 of 83 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

HAZARDS

危害信息

来源:PubChem
Regulatory Information

Chemical: 1,1-Cyclobutanedicarboxylic acid

Status: Active Update: 15-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25854

Hazard Classes and Categories

Skin Corr. 1C (98.8%);Eye Dam. 1 (27.7%)

TOXICITY

毒理信息

来源:PubChem
Effects During Pregnancy and Lactation

◉ Summary of Use during Lactation;After carboplatin administration to nursing mothers, excretion of platinum into milk occurs. The exact forms and toxicities of platinum excreted into breastmilk are not known. The nursing infant would receive platinum compounds orally rather than intravenously and oral absorption of platinum compounds by infants is not known. Platinum in milk may increase with repeated courses of chemotherapy. Most sources consider that mothers receiving antineoplastic therapy should not breastfeed, especially with alkylating agents such as cisplatin. It is probably not safe to breastfeed during carboplatin therapy, and breastfeeding should be discontinued. Resuming breastfeeding 3 weeks after the last dose of cisplatin has been done safely in one case.;Chemotherapy may adversely affect the normal microbiome and chemical makeup of breastmilk. Women who receive chemotherapy during pregnancy are more likely to have difficulty nursing their infant.;◉ Effects in Breastfed Infants;Relevant published information was not found as of the revision date.;◉ Effects on Lactation and Breastmilk;A telephone follow-up study was conducted on 74 women who received cancer chemotherapy at one center during the second or third trimester of pregnancy to determine if they were successful at breastfeeding postpartum. Only 34% of the women were able to exclusively breastfeed their infants, and 66% of the women reported experiencing breastfeeding difficulties. This was in comparison to a 91% breastfeeding success rate in 22 other mothers diagnosed during pregnancy, but not treated with chemotherapy. Other statistically significant correlations included: 1. mothers with breastfeeding difficulties had an average of 5.5 cycles of chemotherapy compared with 3.8 cycles among mothers who had no difficulties; and 2. mothers with breastfeeding difficulties received their first cycle of chemotherapy on average 3.4 weeks earlier in pregnancy. Of the 3 women who received a regimen containing the similar drug, cisplatin, 1 had breastfeeding difficulties.

REGULATORY

法规信息

来源:PubChem
Regulatory Information

Chemical: 1,1-Cyclobutanedicarboxylic acid

Status: Active Update: 15-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25854

USES

用途与制造

来源:PubChem
General Manufacturing Information

1,1-Cyclobutanedicarboxylic acid: ACTIVE

ALIASES

名称与别名

共 53 条
1,1-Cyclobutanedicarboxylic acid5445-51-2Cyclobutane-1,1-dicarboxylic acidH2cbdca1,1-dicarboxycyclobutanePV866VZU2UEINECS 226-651-2NSC 22073NSC-22073DTXSID2063892CHEBI:356911-CARBOXYCYCLOBUTANECARBOXYLIC ACIDRefChem:70999DTXCID5041724CCQPAEQGAVNNIA-UHFFFAOYSA-NInChI=1/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10Cyclobutanedicarboxylic acidMFCD00001325Carboplatin EP Impurity BCarboplatin Impurity 5

REACTIONS

参与反应

8
HRID 445459 反应方程式

uspto-grants-2013_07 · 10.6084/m9.figshare.5104873.v1 · US08476298B2

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HRID 455813 反应方程式

uspto-grants-2013_07 · 10.6084/m9.figshare.5104873.v1 · US08497284B2

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HRID 562981 反应方程式

uspto-grants-2011_11 · 10.6084/m9.figshare.5104873.v1 · US08067436B2

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HRID 705618 反应方程式

uspto-grants-2015_11 · 10.6084/m9.figshare.5104873.v1 · US09174947B2

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HRID 1145661 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D

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HRID 1245561 反应方程式

uspto-grants-2006_10 · 10.6084/m9.figshare.5104873.v1 · US07125887B2

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HRID 1924141 反应方程式

uspto-grants-2012_05 · 10.6084/m9.figshare.5104873.v1 · US08178532B2

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HRID 2106108 反应方程式

uspto-grants-2009_08 · 10.6084/m9.figshare.5104873.v1 · US07579473B2

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